Warning: Permanently added '2620:52:3:1:dead:beef:cafe:c10c' (ED25519) to the list of known hosts. You can reproduce this build on your computer by running: sudo dnf install copr-rpmbuild /usr/bin/copr-rpmbuild --verbose --drop-resultdir --task-url https://copr.fedorainfracloud.org/backend/get-build-task/8143109-fedora-rawhide-x86_64 --chroot fedora-rawhide-x86_64 Version: 1.0 PID: 32051 Logging PID: 32052 Task: {'allow_user_ssh': False, 'appstream': False, 'background': True, 'build_id': 8143109, 'buildroot_pkgs': [], 'chroot': 'fedora-rawhide-x86_64', 'enable_net': False, 'fedora_review': False, 'git_hash': '451c38d3e6f1d8e30f581424d4bcbb86d411c0b5', 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/churchyard/setuptools-74:custom:isolated/xtb', 'isolation': 'default', 'memory_reqs': 2048, 'package_name': 'xtb', 'package_version': '6.7.1-1', 'project_dirname': 'setuptools-74:custom:isolated', 'project_name': 'setuptools-74', 'project_owner': 'churchyard', 'repo_priority': None, 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/churchyard/setuptools-74/fedora-rawhide-x86_64/', 'id': 'copr_base', 'name': 'Copr repository', 'priority': None}, {'baseurl': 'http://kojipkgs.fedoraproject.org/repos/rawhide/latest/$basearch/', 'id': 'http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch', 'name': 'Additional repo http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch'}], 'sandbox': 'churchyard/setuptools-74--churchyard', 'source_json': {}, 'source_type': None, 'ssh_public_keys': None, 'storage': None, 'submitter': 'churchyard', 'tags': [], 'task_id': '8143109-fedora-rawhide-x86_64', 'timeout': 18000, 'uses_devel_repo': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/churchyard/setuptools-74:custom:isolated/xtb /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb --depth 500 --no-single-branch --recursive cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/churchyard/setuptools-74:custom:isolated/xtb', '/var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb', '--depth', '500', '--no-single-branch', '--recursive'] cwd: . rc: 0 stdout: stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb'... Running: git checkout 451c38d3e6f1d8e30f581424d4bcbb86d411c0b5 -- cmd: ['git', 'checkout', '451c38d3e6f1d8e30f581424d4bcbb86d411c0b5', '--'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb rc: 0 stdout: stderr: Note: switching to '451c38d3e6f1d8e30f581424d4bcbb86d411c0b5'. You are in 'detached HEAD' state. You can look around, make experimental changes and commit them, and you can discard any commits you make in this state without impacting any branches by switching back to a branch. If you want to create a new branch to retain commits you create, you may do so (now or later) by using -c with the switch command. Example: git switch -c Or undo this operation with: git switch - Turn off this advice by setting config variable advice.detachedHead to false HEAD is now at 451c38d automatic import of xtb Running: dist-git-client sources cmd: ['dist-git-client', 'sources'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb rc: 0 stdout: stderr: INFO: Reading stdout from command: git rev-parse --abbrev-ref HEAD INFO: Reading stdout from command: git rev-parse HEAD INFO: Reading sources specification file: sources INFO: Downloading xtb-6.7.1.tar.gz INFO: Reading stdout from command: curl --help all INFO: Calling: curl -H Pragma: -o xtb-6.7.1.tar.gz --location --connect-timeout 60 --retry 3 --retry-delay 10 --remote-time --show-error --fail --retry-all-errors https://copr-dist-git.fedorainfracloud.org/repo/pkgs/churchyard/setuptools-74:custom:isolated/xtb/xtb-6.7.1.tar.gz/md5/d6f6d393999461c23e555b9ba875dd38/xtb-6.7.1.tar.gz % Total % Received % Xferd Average Speed Time Time Time Current Dload Upload Total Spent Left Speed 100 1639k 100 1639k 0 0 11.5M 0 --:--:-- --:--:-- --:--:-- 11.6M INFO: Reading stdout from command: md5sum xtb-6.7.1.tar.gz /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb/xtb.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1729053753.442055 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 5.9 starting (python version = 3.12.1, NVR = mock-5.9-1.fc39), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb/xtb.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1729053753.442055 -r /var/lib/copr-rpmbuild/results/configs/child.cfg Start(bootstrap): init plugins INFO: tmpfs initialized INFO: selinux enabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish(bootstrap): init plugins Start: init plugins INFO: tmpfs initialized INFO: selinux enabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins INFO: Signal handler active Start: run INFO: Start(/var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb/xtb.spec) Config(fedora-rawhide-x86_64) Start: clean chroot Finish: clean chroot Mock Version: 5.9 INFO: Mock Version: 5.9 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1729053753.442055/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start(bootstrap): cleaning package manager metadata Finish(bootstrap): cleaning package manager metadata INFO: Guessed host environment type: unknown INFO: Using bootstrap image: registry.fedoraproject.org/fedora:rawhide INFO: Pulling image: registry.fedoraproject.org/fedora:rawhide INFO: Copy content of container registry.fedoraproject.org/fedora:rawhide to /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1729053753.442055/root INFO: Checking that registry.fedoraproject.org/fedora:rawhide image matches host's architecture INFO: mounting registry.fedoraproject.org/fedora:rawhide with podman image mount INFO: image registry.fedoraproject.org/fedora:rawhide as /var/lib/containers/storage/overlay/c338f861d067892277449accea51d2f6f40040ddc7b6664d78152277a9bb71b6/merged INFO: umounting image registry.fedoraproject.org/fedora:rawhide (/var/lib/containers/storage/overlay/c338f861d067892277449accea51d2f6f40040ddc7b6664d78152277a9bb71b6/merged) with podman image umount INFO: Package manager dnf5 detected and used (fallback) INFO: Not updating bootstrap chroot, bootstrap_image_ready=True Start(bootstrap): creating root cache Finish(bootstrap): creating root cache Finish(bootstrap): chroot init Start: chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-1729053753.442055/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start: cleaning package manager metadata Finish: cleaning package manager metadata INFO: enabled HW Info plugin INFO: Package manager dnf5 detected and used (direct choice) INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.20.0-1.fc42.x86_64 rpm-sequoia-1.7.0-2.fc41.x86_64 dnf5-5.2.6.2-1.fc42.x86_64 dnf5-plugins-5.2.6.2-1.fc42.x86_64 Start: installing minimal buildroot with dnf5 Updating and loading repositories: fedora 100% | 649.1 KiB/s | 26.6 KiB | 00m00s Copr repository 100% | 35.5 KiB/s | 1.5 KiB | 00m00s Additional repo http_kojipkgs_fedorapr 100% | 63.8 KiB/s | 3.8 KiB | 00m00s Repositories loaded. 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http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.7 MiB which x86_64 2.21-42.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 80.2 KiB xz x86_64 1:5.6.3-2.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.2 MiB Installing dependencies: add-determinism x86_64 0.4.1-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.4 MiB alternatives x86_64 1.30-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 66.3 KiB ansible-srpm-macros noarch 1-16.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 35.7 KiB audit-libs x86_64 4.0.2-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 331.3 KiB authselect x86_64 1.5.0-8.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 157.5 KiB authselect-libs x86_64 1.5.0-8.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 822.2 KiB basesystem noarch 11-21.fc41 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libunistring x86_64 1.1-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.7 MiB libuuid x86_64 2.40.2-8.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 41.4 KiB libverto x86_64 0.3.2-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 29.5 KiB libxcrypt x86_64 4.4.36-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 266.8 KiB libxml2 x86_64 2.12.8-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.7 MiB libzstd x86_64 1.5.6-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 795.9 KiB lua-libs x86_64 5.4.6-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 285.0 KiB lua-srpm-macros noarch 1-14.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.3 KiB lz4-libs x86_64 1.10.0-1.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 145.5 KiB mpfr x86_64 4.2.1-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 832.1 KiB ncurses-base noarch 6.5-2.20240629.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 326.3 KiB ncurses-libs x86_64 6.5-2.20240629.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 975.2 KiB ocaml-srpm-macros noarch 10-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.9 KiB openblas-srpm-macros noarch 2-18.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 112.0 B openldap x86_64 2.6.8-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 644.2 KiB openssl-libs x86_64 1:3.2.2-8.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 7.8 MiB p11-kit x86_64 0.25.5-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.2 MiB p11-kit-trust x86_64 0.25.5-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 403.8 KiB package-notes-srpm-macros noarch 0.5-12.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.6 KiB pam x86_64 1.6.1-6.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.8 MiB pam-libs x86_64 1.6.1-6.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 139.0 KiB pcre2 x86_64 10.44-1.fc41.1 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 653.5 KiB pcre2-syntax noarch 10.44-1.fc41.1 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 251.6 KiB perl-srpm-macros noarch 1-56.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 861.0 B pkgconf x86_64 2.3.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 88.6 KiB pkgconf-m4 noarch 2.3.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 14.4 KiB pkgconf-pkg-config x86_64 2.3.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 989.0 B popt x86_64 1.19-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 136.9 KiB publicsuffix-list-dafsa noarch 20240107-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 67.5 KiB pyproject-srpm-macros noarch 1.15.1-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.9 KiB python-srpm-macros noarch 3.13-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 51.0 KiB qt5-srpm-macros noarch 5.15.15-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 500.0 B qt6-srpm-macros noarch 6.7.2-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 456.0 B readline x86_64 8.2-11.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 493.1 KiB rpm x86_64 4.20.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.1 MiB rpm-build-libs x86_64 4.20.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 206.7 KiB rpm-libs x86_64 4.20.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 726.1 KiB rpm-sequoia x86_64 1.7.0-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.4 MiB rust-srpm-macros noarch 26.3-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 4.8 KiB setup noarch 2.15.0-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 720.7 KiB sqlite-libs x86_64 3.46.0-4.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.4 MiB systemd-libs x86_64 256.7-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.0 MiB util-linux-core x86_64 2.40.2-8.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.5 MiB xxhash-libs x86_64 0.8.2-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 88.4 KiB xz-libs x86_64 1:5.6.3-2.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 218.4 KiB zig-srpm-macros noarch 1-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.1 KiB zip x86_64 3.0-41.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 703.2 KiB zlib-ng-compat x86_64 2.1.7-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 138.0 KiB zstd x86_64 1.5.6-2.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.7 MiB Installing groups: Buildsystem building group Transaction Summary: Installing: 153 packages Total size of inbound packages is 53 MiB. Need to download 0 B. After this operation, 181 MiB extra will be used (install 181 MiB, remove 0 B). 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downloaded -------------------------------------------------------------------------------- [153/153] Total 100% | 0.0 B/s | 0.0 B | 00m00s Running transaction [ 1/155] Verify package files 100% | 788.0 B/s | 153.0 B | 00m00s [ 2/155] Prepare transaction 100% | 1.8 KiB/s | 153.0 B | 00m00s [ 3/155] Installing libgcc-0:14.2.1-4. 100% | 134.9 MiB/s | 276.3 KiB | 00m00s [ 4/155] Installing publicsuffix-list- 100% | 66.7 MiB/s | 68.3 KiB | 00m00s [ 5/155] Installing libssh-config-0:0. 100% | 0.0 B/s | 816.0 B | 00m00s [ 6/155] Installing fedora-release-ide 100% | 0.0 B/s | 952.0 B | 00m00s [ 7/155] Installing fedora-gpg-keys-0: 100% | 21.0 MiB/s | 172.2 KiB | 00m00s [ 8/155] Installing fedora-repos-rawhi 100% | 0.0 B/s | 2.4 KiB | 00m00s [ 9/155] Installing fedora-repos-0:42- 100% | 0.0 B/s | 5.7 KiB | 00m00s [ 10/155] Installing fedora-release-com 100% | 11.6 MiB/s | 23.8 KiB | 00m00s [ 11/155] Installing fedora-release-0:4 100% | 0.0 B/s | 124.0 B | 00m00s [ 12/155] Installing setup-0:2.15.0-5.f 100% | 50.6 MiB/s | 726.1 KiB | 00m00s [ 13/155] Installing filesystem-0:3.18- 100% | 1.7 MiB/s | 212.6 KiB | 00m00s [ 14/155] Installing basesystem-0:11-21 100% | 0.0 B/s | 124.0 B | 00m00s [ 15/155] Installing pcre2-syntax-0:10. 100% | 124.1 MiB/s | 254.1 KiB | 00m00s [ 16/155] Installing coreutils-common-0 100% | 248.7 MiB/s | 11.2 MiB | 00m00s [ 17/155] Installing ncurses-base-0:6.5 100% | 38.2 MiB/s | 351.7 KiB | 00m00s [ 18/155] Installing glibc-minimal-lang 100% | 0.0 B/s | 124.0 B | 00m00s [ 19/155] Installing ncurses-libs-0:6.5 100% | 137.0 MiB/s | 981.8 KiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead [ 20/155] Installing glibc-0:2.40.9000- 100% | 152.4 MiB/s | 6.7 MiB | 00m00s [ 21/155] Installing bash-0:5.2.32-2.fc 100% | 263.5 MiB/s | 8.2 MiB | 00m00s [ 22/155] Installing glibc-common-0:2.4 100% | 117.5 MiB/s | 1.1 MiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead [ 23/155] Installing glibc-gconv-extra- 100% | 139.3 MiB/s | 8.2 MiB | 00m00s [ 24/155] Installing zlib-ng-compat-0:2 100% | 135.5 MiB/s | 138.8 KiB | 00m00s [ 25/155] Installing xz-libs-1:5.6.3-2. 100% | 107.2 MiB/s | 219.5 KiB | 00m00s [ 26/155] Installing bzip2-libs-0:1.0.8 100% | 79.9 MiB/s | 81.8 KiB | 00m00s [ 27/155] Installing libuuid-0:2.40.2-8 100% | 41.5 MiB/s | 42.5 KiB | 00m00s [ 28/155] Installing readline-0:8.2-11. 100% | 161.2 MiB/s | 495.3 KiB | 00m00s [ 29/155] Installing popt-0:1.19-7.fc41 100% | 35.0 MiB/s | 143.5 KiB | 00m00s [ 30/155] Installing libblkid-0:2.40.2- 100% | 128.7 MiB/s | 263.6 KiB | 00m00s [ 31/155] Installing libattr-0:2.5.2-4. 100% | 28.8 MiB/s | 29.5 KiB | 00m00s [ 32/155] Installing libacl-0:2.3.2-2.f 100% | 39.8 MiB/s | 40.7 KiB | 00m00s [ 33/155] Installing libxcrypt-0:4.4.36 100% | 131.6 MiB/s | 269.5 KiB | 00m00s [ 34/155] Installing libzstd-0:1.5.6-2. 100% | 259.5 MiB/s | 797.2 KiB | 00m00s [ 35/155] Installing elfutils-libelf-0: 100% | 292.3 MiB/s | 1.2 MiB | 00m00s [ 36/155] Installing gmp-1:6.3.0-2.fc41 100% | 264.9 MiB/s | 813.7 KiB | 00m00s [ 37/155] Installing libstdc++-0:14.2.1 100% | 277.5 MiB/s | 2.8 MiB | 00m00s [ 38/155] Installing libeconf-0:0.6.2-3 100% | 58.3 MiB/s | 59.7 KiB | 00m00s [ 39/155] Installing gdbm-libs-1:1.23-7 100% | 120.7 MiB/s | 123.6 KiB | 00m00s [ 40/155] Installing mpfr-0:4.2.1-5.fc4 100% | 203.5 MiB/s | 833.7 KiB | 00m00s [ 41/155] Installing gawk-0:5.3.0-4.fc4 100% | 173.2 MiB/s | 1.7 MiB | 00m00s [ 42/155] Installing dwz-0:0.15-8.fc42. 100% | 146.8 MiB/s | 300.6 KiB | 00m00s [ 43/155] Installing unzip-0:6.0-64.fc4 100% | 190.6 MiB/s | 390.3 KiB | 00m00s [ 44/155] Installing file-libs-0:5.45-7 100% | 496.7 MiB/s | 9.9 MiB | 00m00s [ 45/155] Installing file-0:5.45-7.fc41 100% | 9.3 MiB/s | 105.0 KiB | 00m00s [ 46/155] Installing crypto-policies-0: 100% | 15.9 MiB/s | 163.3 KiB | 00m00s [ 47/155] Installing libcap-ng-0:0.8.5- 100% | 69.4 MiB/s | 71.0 KiB | 00m00s [ 48/155] Installing audit-libs-0:4.0.2 100% | 162.8 MiB/s | 333.4 KiB | 00m00s [ 49/155] Installing pam-libs-0:1.6.1-6 100% | 138.0 MiB/s | 141.3 KiB | 00m00s [ 50/155] Installing libcap-0:2.70-4.fc 100% | 73.3 MiB/s | 225.2 KiB | 00m00s [ 51/155] Installing systemd-libs-0:256 100% | 254.7 MiB/s | 2.0 MiB | 00m00s [ 52/155] Installing libsmartcols-0:2.4 100% | 177.1 MiB/s | 181.4 KiB | 00m00s [ 53/155] Installing libcom_err-0:1.47. 100% | 66.7 MiB/s | 68.3 KiB | 00m00s [ 54/155] Installing libsepol-0:3.7-3.f 100% | 266.6 MiB/s | 819.0 KiB | 00m00s [ 55/155] Installing pcre2-0:10.44-1.fc 100% | 213.2 MiB/s | 654.9 KiB | 00m00s [ 56/155] Installing libselinux-0:3.7-6 100% | 178.0 MiB/s | 182.3 KiB | 00m00s [ 57/155] Installing sed-0:4.9-3.fc41.x 100% | 121.3 MiB/s | 869.7 KiB | 00m00s [ 58/155] Installing findutils-1:4.10.0 100% | 185.8 MiB/s | 1.9 MiB | 00m00s [ 59/155] Installing grep-0:3.11-9.fc41 100% | 125.4 MiB/s | 1.0 MiB | 00m00s [ 60/155] Installing xz-1:5.6.3-2.fc42. 100% | 137.5 MiB/s | 1.2 MiB | 00m00s [ 61/155] Installing libmount-0:2.40.2- 100% | 174.3 MiB/s | 356.9 KiB | 00m00s [ 62/155] Installing lz4-libs-0:1.10.0- 100% | 143.1 MiB/s | 146.6 KiB | 00m00s [ 63/155] Installing libffi-0:3.4.6-3.f 100% | 85.7 MiB/s | 87.8 KiB | 00m00s [ 64/155] Installing alternatives-0:1.3 100% | 66.3 MiB/s | 67.9 KiB | 00m00s [ 65/155] Installing lua-libs-0:5.4.6-6 100% | 139.8 MiB/s | 286.2 KiB | 00m00s [ 66/155] Installing libtasn1-0:4.19.0- 100% | 86.7 MiB/s | 177.5 KiB | 00m00s [ 67/155] Installing p11-kit-0:0.25.5-4 100% | 158.3 MiB/s | 2.2 MiB | 00m00s [ 68/155] Installing libunistring-0:1.1 100% | 288.5 MiB/s | 1.7 MiB | 00m00s [ 69/155] Installing libidn2-0:2.3.7-2. 100% | 81.8 MiB/s | 335.1 KiB | 00m00s [ 70/155] Installing libpsl-0:0.21.5-4. 100% | 79.7 MiB/s | 81.7 KiB | 00m00s [ 71/155] Installing p11-kit-trust-0:0. 100% | 33.0 MiB/s | 405.5 KiB | 00m00s [ 72/155] Installing openssl-libs-1:3.2 100% | 289.9 MiB/s | 7.8 MiB | 00m00s [ 73/155] Installing coreutils-0:9.5-10 100% | 163.6 MiB/s | 5.7 MiB | 00m00s [ 74/155] Installing ca-certificates-0: 100% | 1.2 MiB/s | 2.4 MiB | 00m02s [ 75/155] Installing gzip-0:1.13-2.fc41 100% | 96.3 MiB/s | 394.6 KiB | 00m00s [ 76/155] Installing authselect-libs-0: 100% | 90.8 MiB/s | 837.2 KiB | 00m00s [ 77/155] Installing cracklib-0:2.9.11- 100% | 34.9 MiB/s | 250.3 KiB | 00m00s [ 78/155] Installing libpwquality-0:1.4 100% | 52.5 MiB/s | 430.1 KiB | 00m00s [ 79/155] Installing rpm-sequoia-0:1.7. 100% | 263.0 MiB/s | 2.4 MiB | 00m00s [ 80/155] Installing libevent-0:2.1.12- 100% | 219.6 MiB/s | 899.5 KiB | 00m00s [ 81/155] Installing zstd-0:1.5.6-2.fc4 100% | 281.9 MiB/s | 1.7 MiB | 00m00s [ 82/155] Installing util-linux-core-0: 100% | 138.9 MiB/s | 1.5 MiB | 00m00s [ 83/155] Installing tar-2:1.35-4.fc41. 100% | 227.6 MiB/s | 3.0 MiB | 00m00s [ 84/155] Installing libsemanage-0:3.7- 100% | 97.6 MiB/s | 299.8 KiB | 00m00s [ 85/155] Installing shadow-utils-2:4.1 100% | 129.5 MiB/s | 4.1 MiB | 00m00s [ 86/155] Installing zip-0:3.0-41.fc41. 100% | 172.6 MiB/s | 707.1 KiB | 00m00s [ 87/155] Installing gdbm-1:1.23-7.fc41 100% | 113.7 MiB/s | 465.8 KiB | 00m00s [ 88/155] Installing cyrus-sasl-lib-0:2 100% | 256.2 MiB/s | 2.3 MiB | 00m00s [ 89/155] Installing libfdisk-0:2.40.2- 100% | 177.7 MiB/s | 364.0 KiB | 00m00s [ 90/155] Installing bzip2-0:1.0.8-19.f 100% | 48.9 MiB/s | 100.2 KiB | 00m00s [ 91/155] Installing libxml2-0:2.12.8-2 100% | 244.6 MiB/s | 1.7 MiB | 00m00s [ 92/155] Installing libarchive-0:3.7.6 100% | 228.7 MiB/s | 936.7 KiB | 00m00s [ 93/155] Installing add-determinism-0: 100% | 302.5 MiB/s | 2.4 MiB | 00m00s [ 94/155] Installing build-reproducibil 100% | 0.0 B/s | 1.0 KiB | 00m00s [ 95/155] Installing sqlite-libs-0:3.46 100% | 238.2 MiB/s | 1.4 MiB | 00m00s [ 96/155] Installing rpm-libs-0:4.20.0- 100% | 236.9 MiB/s | 727.7 KiB | 00m00s [ 97/155] Installing ed-0:1.20.2-2.fc41 100% | 72.8 MiB/s | 149.2 KiB | 00m00s [ 98/155] Installing patch-0:2.7.6-25.f 100% | 131.0 MiB/s | 268.2 KiB | 00m00s [ 99/155] Installing elfutils-default-y 100% | 227.0 KiB/s | 2.0 KiB | 00m00s [100/155] Installing elfutils-libs-0:0. 100% | 158.2 MiB/s | 648.0 KiB | 00m00s [101/155] Installing cpio-0:2.15-2.fc41 100% | 157.1 MiB/s | 1.1 MiB | 00m00s [102/155] Installing diffutils-0:3.10-8 100% | 176.7 MiB/s | 1.6 MiB | 00m00s [103/155] Installing libpkgconf-0:2.3.0 100% | 77.5 MiB/s | 79.3 KiB | 00m00s [104/155] Installing pkgconf-0:2.3.0-1. 100% | 44.5 MiB/s | 91.1 KiB | 00m00s [105/155] Installing keyutils-libs-0:1. 100% | 54.5 MiB/s | 55.8 KiB | 00m00s [106/155] Installing libverto-0:0.3.2-9 100% | 30.5 MiB/s | 31.3 KiB | 00m00s [107/155] Installing krb5-libs-0:1.21.3 100% | 209.0 MiB/s | 2.3 MiB | 00m00s [108/155] Installing libtirpc-0:1.3.5-0 100% | 99.8 MiB/s | 204.5 KiB | 00m00s [109/155] Installing libnsl2-0:2.0.1-2. 100% | 57.7 MiB/s | 59.1 KiB | 00m00s [110/155] Installing pam-0:1.6.1-6.fc42 100% | 81.6 MiB/s | 1.9 MiB | 00m00s [111/155] Installing libssh-0:0.11.1-1. 100% | 186.1 MiB/s | 571.7 KiB | 00m00s [112/155] Installing jansson-0:2.13.1-1 100% | 87.6 MiB/s | 89.7 KiB | 00m00s [113/155] Installing libgomp-0:14.2.1-4 100% | 256.4 MiB/s | 525.2 KiB | 00m00s [114/155] Installing rpm-build-libs-0:4 100% | 202.6 MiB/s | 207.5 KiB | 00m00s [115/155] Installing xxhash-libs-0:0.8. 100% | 87.7 MiB/s | 89.8 KiB | 00m00s [116/155] Installing libbrotli-0:1.1.0- 100% | 205.0 MiB/s | 839.9 KiB | 00m00s [117/155] Installing libnghttp2-0:1.63. 100% | 167.2 MiB/s | 171.2 KiB | 00m00s [118/155] Installing libtool-ltdl-0:2.4 100% | 65.7 MiB/s | 67.3 KiB | 00m00s [119/155] Installing openldap-0:2.6.8-5 100% | 158.2 MiB/s | 648.0 KiB | 00m00s [120/155] Installing libcurl-0:8.10.1-2 100% | 205.0 MiB/s | 839.5 KiB | 00m00s [121/155] Installing elfutils-debuginfo 100% | 32.7 MiB/s | 66.9 KiB | 00m00s [122/155] Installing binutils-0:2.43.1- 100% | 281.0 MiB/s | 27.5 MiB | 00m00s [123/155] Installing elfutils-0:0.191-8 100% | 232.7 MiB/s | 2.6 MiB | 00m00s [124/155] Installing gdb-minimal-0:15.2 100% | 317.0 MiB/s | 13.0 MiB | 00m00s [125/155] Installing debugedit-0:5.0-18 100% | 98.6 MiB/s | 202.0 KiB | 00m00s [126/155] Installing curl-0:8.10.1-2.fc 100% | 24.7 MiB/s | 455.8 KiB | 00m00s [127/155] Installing rpm-0:4.20.0-1.fc4 100% | 92.8 MiB/s | 2.5 MiB | 00m00s [128/155] Installing efi-srpm-macros-0: 100% | 40.2 MiB/s | 41.2 KiB | 00m00s [129/155] Installing lua-srpm-macros-0: 100% | 0.0 B/s | 1.9 KiB | 00m00s [130/155] Installing zig-srpm-macros-0: 100% | 0.0 B/s | 1.7 KiB | 00m00s [131/155] Installing pkgconf-m4-0:2.3.0 100% | 0.0 B/s | 14.8 KiB | 00m00s [132/155] Installing pkgconf-pkg-config 100% | 0.0 B/s | 1.8 KiB | 00m00s [133/155] Installing rust-srpm-macros-0 100% | 0.0 B/s | 5.6 KiB | 00m00s [134/155] Installing qt6-srpm-macros-0: 100% | 0.0 B/s | 732.0 B | 00m00s [135/155] Installing qt5-srpm-macros-0: 100% | 0.0 B/s | 776.0 B | 00m00s [136/155] Installing perl-srpm-macros-0 100% | 0.0 B/s | 1.1 KiB | 00m00s [137/155] Installing package-notes-srpm 100% | 0.0 B/s | 2.0 KiB | 00m00s [138/155] Installing openblas-srpm-macr 100% | 0.0 B/s | 392.0 B | 00m00s [139/155] Installing ocaml-srpm-macros- 100% | 0.0 B/s | 2.2 KiB | 00m00s [140/155] Installing kernel-srpm-macros 100% | 0.0 B/s | 2.3 KiB | 00m00s [141/155] Installing gnat-srpm-macros-0 100% | 0.0 B/s | 1.3 KiB | 00m00s [142/155] Installing ghc-srpm-macros-0: 100% | 0.0 B/s | 1.0 KiB | 00m00s [143/155] Installing fpc-srpm-macros-0: 100% | 0.0 B/s | 420.0 B | 00m00s [144/155] Installing ansible-srpm-macro 100% | 0.0 B/s | 36.2 KiB | 00m00s [145/155] Installing fonts-srpm-macros- 100% | 55.7 MiB/s | 57.0 KiB | 00m00s [146/155] Installing forge-srpm-macros- 100% | 39.3 MiB/s | 40.3 KiB | 00m00s [147/155] Installing go-srpm-macros-0:3 100% | 60.5 MiB/s | 62.0 KiB | 00m00s [148/155] Installing python-srpm-macros 100% | 50.9 MiB/s | 52.2 KiB | 00m00s [149/155] Installing redhat-rpm-config- 100% | 62.9 MiB/s | 193.2 KiB | 00m00s [150/155] Installing rpm-build-0:4.20.0 100% | 49.5 MiB/s | 202.9 KiB | 00m00s [151/155] Installing pyproject-srpm-mac 100% | 1.2 MiB/s | 2.5 KiB | 00m00s [152/155] Installing util-linux-0:2.40. 100% | 97.8 MiB/s | 3.7 MiB | 00m00s [153/155] Installing authselect-0:1.5.0 100% | 52.7 MiB/s | 161.9 KiB | 00m00s [154/155] Installing which-0:2.21-42.fc 100% | 80.5 MiB/s | 82.4 KiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead [155/155] Installing info-0:7.1.1-2.fc4 100% | 135.4 KiB/s | 362.2 KiB | 00m03s Warning: skipped PGP checks for 153 packages from repository: http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch Complete! Finish: installing minimal buildroot with dnf5 Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: INFO: add-determinism-0.4.1-1.fc42.x86_64 alternatives-1.30-1.fc41.x86_64 ansible-srpm-macros-1-16.fc41.noarch audit-libs-4.0.2-1.fc41.x86_64 authselect-1.5.0-8.fc42.x86_64 authselect-libs-1.5.0-8.fc42.x86_64 basesystem-11-21.fc41.noarch bash-5.2.32-2.fc42.x86_64 binutils-2.43.1-1.fc42.x86_64 build-reproducibility-srpm-macros-0.4.1-1.fc42.noarch bzip2-1.0.8-19.fc41.x86_64 bzip2-libs-1.0.8-19.fc41.x86_64 ca-certificates-2024.2.69_v8.0.401-2.fc42.noarch coreutils-9.5-10.fc42.x86_64 coreutils-common-9.5-10.fc42.x86_64 cpio-2.15-2.fc41.x86_64 cracklib-2.9.11-6.fc41.x86_64 crypto-policies-20241010-1.git8baf557.fc42.noarch curl-8.10.1-2.fc42.x86_64 cyrus-sasl-lib-2.1.28-27.fc41.x86_64 debugedit-5.0-18.fc42.x86_64 diffutils-3.10-8.fc41.x86_64 dwz-0.15-8.fc42.x86_64 ed-1.20.2-2.fc41.x86_64 efi-srpm-macros-5-12.fc41.noarch elfutils-0.191-8.fc41.x86_64 elfutils-debuginfod-client-0.191-8.fc41.x86_64 elfutils-default-yama-scope-0.191-8.fc41.noarch elfutils-libelf-0.191-8.fc41.x86_64 elfutils-libs-0.191-8.fc41.x86_64 fedora-gpg-keys-42-0.2.noarch fedora-release-42-0.4.noarch fedora-release-common-42-0.4.noarch fedora-release-identity-basic-42-0.4.noarch fedora-repos-42-0.2.noarch fedora-repos-rawhide-42-0.2.noarch file-5.45-7.fc41.x86_64 file-libs-5.45-7.fc41.x86_64 filesystem-3.18-29.fc42.x86_64 findutils-4.10.0-4.fc41.x86_64 fonts-srpm-macros-2.0.5-17.fc41.noarch forge-srpm-macros-0.4.0-1.fc42.noarch fpc-srpm-macros-1.3-13.fc41.noarch gawk-5.3.0-4.fc41.x86_64 gdb-minimal-15.2-1.fc42.x86_64 gdbm-1.23-7.fc41.x86_64 gdbm-libs-1.23-7.fc41.x86_64 ghc-srpm-macros-1.9.2-1.fc42.noarch glibc-2.40.9000-7.fc42.x86_64 glibc-common-2.40.9000-7.fc42.x86_64 glibc-gconv-extra-2.40.9000-7.fc42.x86_64 glibc-minimal-langpack-2.40.9000-7.fc42.x86_64 gmp-6.3.0-2.fc41.x86_64 gnat-srpm-macros-6-6.fc41.noarch go-srpm-macros-3.6.0-3.fc41.noarch grep-3.11-9.fc41.x86_64 gzip-1.13-2.fc41.x86_64 info-7.1.1-2.fc42.x86_64 jansson-2.13.1-10.fc41.x86_64 kernel-srpm-macros-1.0-24.fc41.noarch keyutils-libs-1.6.3-4.fc41.x86_64 krb5-libs-1.21.3-2.fc41.x86_64 libacl-2.3.2-2.fc41.x86_64 libarchive-3.7.6-1.fc42.x86_64 libattr-2.5.2-4.fc41.x86_64 libblkid-2.40.2-8.fc42.x86_64 libbrotli-1.1.0-5.fc41.x86_64 libcap-2.70-4.fc41.x86_64 libcap-ng-0.8.5-3.fc41.x86_64 libcom_err-1.47.1-3.fc41.x86_64 libcurl-8.10.1-2.fc42.x86_64 libeconf-0.6.2-3.fc41.x86_64 libevent-2.1.12-14.fc41.x86_64 libfdisk-2.40.2-8.fc42.x86_64 libffi-3.4.6-3.fc42.x86_64 libgcc-14.2.1-4.fc42.x86_64 libgomp-14.2.1-4.fc42.x86_64 libidn2-2.3.7-2.fc41.x86_64 libmount-2.40.2-8.fc42.x86_64 libnghttp2-1.63.0-1.fc42.x86_64 libnsl2-2.0.1-2.fc41.x86_64 libpkgconf-2.3.0-1.fc42.x86_64 libpsl-0.21.5-4.fc41.x86_64 libpwquality-1.4.5-11.fc41.x86_64 libselinux-3.7-6.fc42.x86_64 libsemanage-3.7-3.fc42.x86_64 libsepol-3.7-3.fc42.x86_64 libsmartcols-2.40.2-8.fc42.x86_64 libssh-0.11.1-1.fc42.x86_64 libssh-config-0.11.1-1.fc42.noarch libstdc++-14.2.1-4.fc42.x86_64 libtasn1-4.19.0-9.fc41.x86_64 libtirpc-1.3.5-0.fc41.x86_64 libtool-ltdl-2.4.7-12.fc41.x86_64 libunistring-1.1-8.fc41.x86_64 libuuid-2.40.2-8.fc42.x86_64 libverto-0.3.2-9.fc41.x86_64 libxcrypt-4.4.36-7.fc41.x86_64 libxml2-2.12.8-2.fc41.x86_64 libzstd-1.5.6-2.fc41.x86_64 lua-libs-5.4.6-6.fc41.x86_64 lua-srpm-macros-1-14.fc41.noarch lz4-libs-1.10.0-1.fc41.x86_64 mpfr-4.2.1-5.fc41.x86_64 ncurses-base-6.5-2.20240629.fc41.noarch ncurses-libs-6.5-2.20240629.fc41.x86_64 ocaml-srpm-macros-10-3.fc41.noarch openblas-srpm-macros-2-18.fc41.noarch openldap-2.6.8-5.fc41.x86_64 openssl-libs-3.2.2-8.fc42.x86_64 p11-kit-0.25.5-4.fc42.x86_64 p11-kit-trust-0.25.5-4.fc42.x86_64 package-notes-srpm-macros-0.5-12.fc41.noarch pam-1.6.1-6.fc42.x86_64 pam-libs-1.6.1-6.fc42.x86_64 patch-2.7.6-25.fc41.x86_64 pcre2-10.44-1.fc41.1.x86_64 pcre2-syntax-10.44-1.fc41.1.noarch perl-srpm-macros-1-56.fc41.noarch pkgconf-2.3.0-1.fc42.x86_64 pkgconf-m4-2.3.0-1.fc42.noarch pkgconf-pkg-config-2.3.0-1.fc42.x86_64 popt-1.19-7.fc41.x86_64 publicsuffix-list-dafsa-20240107-4.fc41.noarch pyproject-srpm-macros-1.15.1-1.fc42.noarch python-srpm-macros-3.13-3.fc41.noarch qt5-srpm-macros-5.15.15-1.fc42.noarch qt6-srpm-macros-6.7.2-3.fc41.noarch readline-8.2-11.fc42.x86_64 redhat-rpm-config-296-1.fc42.noarch rpm-4.20.0-1.fc42.x86_64 rpm-build-4.20.0-1.fc42.x86_64 rpm-build-libs-4.20.0-1.fc42.x86_64 rpm-libs-4.20.0-1.fc42.x86_64 rpm-sequoia-1.7.0-2.fc41.x86_64 rust-srpm-macros-26.3-3.fc42.noarch sed-4.9-3.fc41.x86_64 setup-2.15.0-5.fc41.noarch shadow-utils-4.16.0-5.fc42.x86_64 sqlite-libs-3.46.0-4.fc41.x86_64 systemd-libs-256.7-1.fc42.x86_64 tar-1.35-4.fc41.x86_64 unzip-6.0-64.fc41.x86_64 util-linux-2.40.2-8.fc42.x86_64 util-linux-core-2.40.2-8.fc42.x86_64 which-2.21-42.fc41.x86_64 xxhash-libs-0.8.2-4.fc42.x86_64 xz-5.6.3-2.fc42.x86_64 xz-libs-5.6.3-2.fc42.x86_64 zig-srpm-macros-1-3.fc41.noarch zip-3.0-41.fc41.x86_64 zlib-ng-compat-2.1.7-3.fc42.x86_64 zstd-1.5.6-2.fc41.x86_64 Start: buildsrpm Start: rpmbuild -bs Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1726185600 Wrote: /builddir/build/SRPMS/xtb-6.7.1-1.fc42.src.rpm Finish: rpmbuild -bs INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-rawhide-x86_64-1729053753.442055/root/var/log/dnf5.log Finish: buildsrpm INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-8xjtc2go/xtb/xtb.spec) Config(child) 0 minutes 19 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot INFO: Start(/var/lib/copr-rpmbuild/results/xtb-6.7.1-1.fc42.src.rpm) Config(fedora-rawhide-x86_64) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1729053753.442055/root. INFO: reusing tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1729053753.442055/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled package manager cache Start(bootstrap): cleaning package manager metadata Finish(bootstrap): cleaning package manager metadata Finish(bootstrap): chroot init Start: chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-1729053753.442055/root. INFO: calling preinit hooks INFO: enabled root cache Start: unpacking root cache Finish: unpacking root cache INFO: enabled package manager cache Start: cleaning package manager metadata Finish: cleaning package manager metadata INFO: enabled HW Info plugin INFO: Buildroot is handled by package management downloaded with a bootstrap image: rpm-4.20.0-1.fc42.x86_64 rpm-sequoia-1.7.0-2.fc41.x86_64 dnf5-5.2.6.2-1.fc42.x86_64 dnf5-plugins-5.2.6.2-1.fc42.x86_64 Finish: chroot init Start: build phase for xtb-6.7.1-1.fc42.src.rpm Start: build setup for xtb-6.7.1-1.fc42.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1726185600 Wrote: /builddir/build/SRPMS/xtb-6.7.1-1.fc42.src.rpm Updating and loading repositories: fedora 100% | 806.4 KiB/s | 26.6 KiB | 00m00s Additional repo http_kojipkgs_fedorapr 100% | 72.2 KiB/s | 3.8 KiB | 00m00s Copr repository 100% | 33.9 KiB/s | 1.5 KiB | 00m00s Repositories loaded. Package Arch Version Repository Size Installing: dftd4-devel x86_64 3.7.0-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 324.6 KiB flexiblas-devel x86_64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 4.8 MiB gcc-gfortran x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 37.2 MiB hostname x86_64 3.23-13.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 45.6 KiB mctc-lib-devel x86_64 0.3.2-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 192.1 KiB meson noarch 1.5.1-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 11.4 MiB multicharge-devel x86_64 0.3.0-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 151.3 KiB ninja-build x86_64 1.12.1-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 432.6 KiB rubygem-asciidoctor noarch 2.0.20-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.0 MiB test-drive-devel x86_64 0.4.0-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 15.8 KiB Installing dependencies: annobin-docs noarch 12.70-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 97.7 KiB annobin-plugin-gcc x86_64 12.70-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 985.6 KiB cmake-filesystem x86_64 3.28.3-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 0.0 B cpp x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 35.0 MiB dftd4 x86_64 3.7.0-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 681.5 KiB emacs-filesystem noarch 1:30.0-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 0.0 B expat x86_64 2.6.3-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 291.5 KiB flexiblas x86_64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 48.5 KiB flexiblas-netlib x86_64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 10.7 MiB flexiblas-netlib64 x86_64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 10.8 MiB flexiblas-openblas-openmp x86_64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 43.3 KiB flexiblas-openblas-openmp64 x86_64 3.4.4-3.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 43.3 KiB gcc x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 104.4 MiB gcc-plugin-annobin x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 61.1 KiB glibc-devel x86_64 2.40.9000-7.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 37.8 KiB glibc-headers-x86 noarch 2.40.9000-7.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 2.2 MiB json-fortran x86_64 8.3.0-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 293.3 KiB json-fortran-devel x86_64 8.3.0-8.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 88.8 KiB kernel-headers x86_64 6.11.0-63.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 6.4 MiB libb2 x86_64 0.98.1-12.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 42.2 KiB libgfortran x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 3.0 MiB libmpc x86_64 1.3.1-6.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 164.7 KiB libquadmath x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 325.9 KiB libquadmath-devel x86_64 14.2.1-4.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 21.9 KiB libxcrypt-devel x86_64 4.4.36-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 30.3 KiB libyaml x86_64 0.2.5-15.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 134.4 KiB make x86_64 1:4.4.1-9.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.8 MiB mctc-lib x86_64 0.3.2-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 336.0 KiB mpdecimal x86_64 2.5.1-16.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 204.9 KiB multicharge x86_64 0.3.0-3.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 188.2 KiB openblas x86_64 0.3.26-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 96.0 KiB openblas-openmp x86_64 0.3.26-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39.4 MiB openblas-openmp64 x86_64 0.3.26-5.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 39.5 MiB python-pip-wheel noarch 24.2-2.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.2 MiB python3 x86_64 3.13.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 31.8 KiB python3-libs x86_64 3.13.0-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 40.4 MiB python3-setuptools noarch 74.1.3-1.fc42 copr_base 8.4 MiB ruby x86_64 3.3.5-15.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 89.5 KiB ruby-default-gems noarch 3.3.5-15.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 76.3 KiB ruby-libs x86_64 3.3.5-15.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 14.6 MiB rubygem-io-console x86_64 0.7.1-15.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 37.2 KiB rubygem-psych x86_64 5.1.2-15.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 135.8 KiB rubygems noarch 3.5.16-15.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.4 MiB rubypick noarch 1.1.1-21.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 4.4 KiB test-drive x86_64 0.4.0-7.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 103.5 KiB tzdata noarch 2024a-9.fc41 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 1.7 MiB vim-filesystem noarch 2:9.1.785-1.fc42 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 40.0 B Transaction Summary: Installing: 57 packages Total size of inbound packages is 105 MiB. Need to download 33 MiB. After this operation, 381 MiB extra will be used (install 381 MiB, remove 0 B). [1/6] meson-0:1.5.1-1.fc42.noarch 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [2/8] ninja-build-0:1.12.1-3.fc41.x86_6 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 3/11] cmake-filesystem-0:3.28.3-7.fc4 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 4/16] emacs-filesystem-1:30.0-3.fc41. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 5/17] python3-0:3.13.0-1.fc42.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 6/18] vim-filesystem-2:9.1.785-1.fc42 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 7/22] python3-setuptools-0:74.1.3-1.f 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 8/25] gcc-0:14.2.1-4.fc42.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 9/26] libmpc-0:1.3.1-6.fc41.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [10/29] cpp-0:14.2.1-4.fc42.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [11/30] glibc-devel-0:2.40.9000-7.fc42. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [12/31] glibc-headers-x86-0:2.40.9000-7 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [13/32] make-1:4.4.1-9.fc42.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [14/38] ruby-libs-0:3.3.5-15.fc42.x86_6 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [15/43] python3-libs-0:3.13.0-1.fc42.x8 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [16/44] kernel-headers-0:6.11.0-63.fc42 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [17/45] libxcrypt-devel-0:4.4.36-7.fc41 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [18/48] expat-0:2.6.3-1.fc42.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [19/49] libb2-0:0.98.1-12.fc41.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [20/50] mpdecimal-0:2.5.1-16.fc41.x86_6 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [21/51] python-pip-wheel-0:24.2-2.fc42. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [22/52] tzdata-0:2024a-9.fc41.noarch 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [23/55] annobin-plugin-gcc-0:12.70-1.fc 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [24/56] gcc-plugin-annobin-0:14.2.1-4.f 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [25/57] annobin-docs-0:12.70-1.fc42.noa 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [26/57] flexiblas-devel-0:3.4.4-3.fc41. 100% | 1.3 MiB/s | 113.2 KiB | 00m00s [27/57] hostname-0:3.23-13.fc41.x86_64 100% | 1.6 MiB/s | 27.8 KiB | 00m00s [28/57] dftd4-devel-0:3.7.0-4.fc42.x86_ 100% | 2.1 MiB/s | 325.0 KiB | 00m00s [29/57] mctc-lib-devel-0:0.3.2-1.fc42.x 100% | 2.6 MiB/s | 196.0 KiB | 00m00s [30/57] multicharge-devel-0:0.3.0-3.fc4 100% | 3.0 MiB/s | 157.3 KiB | 00m00s [31/57] rubygem-asciidoctor-0:2.0.20-7. 100% | 8.4 MiB/s | 249.4 KiB | 00m00s [32/57] gcc-gfortran-0:14.2.1-4.fc42.x8 100% | 54.5 MiB/s | 13.4 MiB | 00m00s [33/57] test-drive-devel-0:0.4.0-7.fc41 100% | 424.4 KiB/s | 17.4 KiB | 00m00s [34/57] test-drive-0:0.4.0-7.fc41.x86_6 100% | 1.1 MiB/s | 44.7 KiB | 00m00s [35/57] rubypick-0:1.1.1-21.fc41.noarch 100% | 495.7 KiB/s | 9.9 KiB | 00m00s [36/57] rubygems-0:3.5.16-15.fc42.noarc 100% | 13.8 MiB/s | 352.5 KiB | 00m00s [37/57] libgfortran-0:14.2.1-4.fc42.x86 100% | 29.5 MiB/s | 937.9 KiB | 00m00s [38/57] multicharge-0:0.3.0-3.fc42.x86_ 100% | 1.8 MiB/s | 74.8 KiB | 00m00s [39/57] mctc-lib-0:0.3.2-1.fc42.x86_64 100% | 3.4 MiB/s | 131.9 KiB | 00m00s [40/57] flexiblas-netlib64-0:3.4.4-3.fc 100% | 59.5 MiB/s | 3.1 MiB | 00m00s [41/57] libquadmath-0:14.2.1-4.fc42.x86 100% | 7.6 MiB/s | 202.6 KiB | 00m00s [42/57] json-fortran-devel-0:8.3.0-8.fc 100% | 1.7 MiB/s | 90.5 KiB | 00m00s [43/57] json-fortran-0:8.3.0-8.fc41.x86 100% | 1.9 MiB/s | 97.4 KiB | 00m00s [44/57] libquadmath-devel-0:14.2.1-4.fc 100% | 2.4 MiB/s | 44.4 KiB | 00m00s [45/57] flexiblas-0:3.4.4-3.fc41.x86_64 100% | 1.2 MiB/s | 25.3 KiB | 00m00s [46/57] flexiblas-openblas-openmp64-0:3 100% | 957.8 KiB/s | 17.2 KiB | 00m00s 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1/59] Verify package files 100% | 167.0 B/s | 57.0 B | 00m00s [ 2/59] Prepare transaction 100% | 670.0 B/s | 57.0 B | 00m00s [ 3/59] Installing libgfortran-0:14.2.1 100% | 254.0 MiB/s | 3.0 MiB | 00m00s [ 4/59] Installing ruby-libs-0:3.3.5-15 100% | 195.2 MiB/s | 14.6 MiB | 00m00s [ 5/59] Installing libquadmath-0:14.2.1 100% | 159.7 MiB/s | 327.2 KiB | 00m00s [ 6/59] Installing libmpc-0:1.3.1-6.fc4 100% | 162.3 MiB/s | 166.2 KiB | 00m00s [ 7/59] Installing json-fortran-0:8.3.0 100% | 144.0 MiB/s | 294.8 KiB | 00m00s [ 8/59] Installing mctc-lib-0:0.3.2-1.f 100% | 165.0 MiB/s | 338.0 KiB | 00m00s [ 9/59] Installing openblas-0:0.3.26-5. 100% | 95.5 MiB/s | 97.8 KiB | 00m00s [10/59] Installing cmake-filesystem-0:3 100% | 2.3 MiB/s | 7.1 KiB | 00m00s [11/59] Installing openblas-openmp64-0: 100% | 476.3 MiB/s | 39.5 MiB | 00m00s [12/59] Installing openblas-openmp-0:0. 100% | 474.3 MiB/s | 39.4 MiB | 00m00s [13/59] Installing flexiblas-0:3.4.4-3. 100% | 48.5 MiB/s | 49.7 KiB | 00m00s [14/59] Installing flexiblas-netlib-0:3 100% | 323.2 MiB/s | 10.7 MiB | 00m00s [15/59] Installing flexiblas-openblas-o 100% | 43.1 MiB/s | 44.1 KiB | 00m00s [16/59] Installing flexiblas-netlib64-0 100% | 326.5 MiB/s | 10.8 MiB | 00m00s [17/59] Installing flexiblas-openblas-o 100% | 43.1 MiB/s | 44.2 KiB | 00m00s [18/59] Installing multicharge-0:0.3.0- 100% | 92.8 MiB/s | 190.1 KiB | 00m00s [19/59] Installing dftd4-0:3.7.0-4.fc42 100% | 167.0 MiB/s | 683.8 KiB | 00m00s [20/59] Installing cpp-0:14.2.1-4.fc42. 100% | 315.3 MiB/s | 35.0 MiB | 00m00s [21/59] Installing ruby-0:3.3.5-15.fc42 100% | 89.0 MiB/s | 91.1 KiB | 00m00s [22/59] Installing rubypick-0:1.1.1-21. 100% | 0.0 B/s | 5.1 KiB | 00m00s [23/59] Installing test-drive-0:0.4.0-7 100% | 51.3 MiB/s | 105.1 KiB | 00m00s [24/59] Installing annobin-docs-0:12.70 100% | 32.2 MiB/s | 98.8 KiB | 00m00s [25/59] Installing tzdata-0:2024a-9.fc4 100% | 28.1 MiB/s | 1.9 MiB | 00m00s [26/59] Installing python-pip-wheel-0:2 100% | 413.9 MiB/s | 1.2 MiB | 00m00s [27/59] Installing mpdecimal-0:2.5.1-16 100% | 100.6 MiB/s | 206.0 KiB | 00m00s [28/59] Installing libb2-0:0.98.1-12.fc 100% | 42.3 MiB/s | 43.3 KiB | 00m00s [29/59] Installing expat-0:2.6.3-1.fc42 100% | 57.3 MiB/s | 293.6 KiB | 00m00s [30/59] Installing python3-libs-0:3.13. 100% | 216.6 MiB/s | 40.7 MiB | 00m00s [31/59] Installing python3-0:3.13.0-1.f 100% | 10.9 MiB/s | 33.5 KiB | 00m00s [32/59] Installing python3-setuptools-0 100% | 129.7 MiB/s | 8.6 MiB | 00m00s [33/59] Installing kernel-headers-0:6.1 100% | 121.2 MiB/s | 6.5 MiB | 00m00s [34/59] Installing libyaml-0:0.2.5-15.f 100% | 132.6 MiB/s | 135.8 KiB | 00m00s [35/59] Installing rubygem-psych-0:5.1. 100% | 28.3 MiB/s | 144.7 KiB | 00m00s [36/59] Installing rubygems-0:3.5.16-15 100% | 77.5 MiB/s | 1.5 MiB | 00m00s [37/59] Installing rubygem-io-console-0 100% | 19.3 MiB/s | 39.6 KiB | 00m00s [38/59] Installing ruby-default-gems-0: 100% | 21.6 MiB/s | 88.4 KiB | 00m00s [39/59] Installing make-1:4.4.1-9.fc42. 100% | 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meson-0:1.5.1-1.fc42 100% | 205.7 MiB/s | 11.5 MiB | 00m00s [53/59] Installing dftd4-devel-0:3.7.0- 100% | 160.5 MiB/s | 328.7 KiB | 00m00s [54/59] Installing annobin-plugin-gcc-0 100% | 45.9 MiB/s | 987.3 KiB | 00m00s [55/59] Installing gcc-plugin-annobin-0 100% | 2.5 MiB/s | 62.6 KiB | 00m00s [56/59] Installing rubygem-asciidoctor- 100% | 99.9 MiB/s | 1.0 MiB | 00m00s [57/59] Installing test-drive-devel-0:0 100% | 16.9 MiB/s | 17.3 KiB | 00m00s [58/59] Installing flexiblas-devel-0:3. 100% | 396.9 MiB/s | 4.8 MiB | 00m00s warning: posix.fork(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.wait(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead warning: posix.exec(): .fork(), .exec(), .wait() and .redirect2null() are deprecated, use rpm.spawn() or rpm.execute() instead [59/59] Installing hostname-0:3.23-13.f 100% | 242.6 KiB/s | 48.5 KiB | 00m00s Warning: skipped PGP checks for 57 packages from repositories: copr_base, http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch Complete! Finish: build setup for xtb-6.7.1-1.fc42.src.rpm Start: rpmbuild xtb-6.7.1-1.fc42.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1726185600 Executing(%mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.LftBj5 + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + test -d /builddir/build/BUILD/xtb-6.7.1-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/xtb-6.7.1-build + /usr/bin/rm -rf /builddir/build/BUILD/xtb-6.7.1-build + /usr/bin/mkdir -p /builddir/build/BUILD/xtb-6.7.1-build + /usr/bin/mkdir -p /builddir/build/BUILD/xtb-6.7.1-build/SPECPARTS + RPM_EC=0 ++ jobs -p + exit 0 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.NKjxdX + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + cd /builddir/build/BUILD/xtb-6.7.1-build + rm -rf xtb-6.7.1 + /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/xtb-6.7.1.tar.gz + STATUS=0 + '[' 0 -ne 0 ']' + cd xtb-6.7.1 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . Patch #0 (xtb-6.5.1-fedora.patch): + echo 'Patch #0 (xtb-6.5.1-fedora.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .fedoraver --fuzz=0 patching file meson.build Patch #4 (xtb-6.3.2-environment.patch): + echo 'Patch #4 (xtb-6.3.2-environment.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .env --fuzz=0 patching file src/type/environment.f90 + RPM_EC=0 ++ jobs -p + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.735f7B + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd xtb-6.7.1 + export 'FFLAGS=-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules -fPIC' + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules -fPIC' + export 'FCLAGS=-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules -fPIC' + FCLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules -fPIC' + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules -fPIC' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + /usr/bin/meson setup --buildtype=plain --prefix=/usr --libdir=/usr/lib64 --libexecdir=/usr/libexec --bindir=/usr/bin --sbindir=/usr/sbin --includedir=/usr/include --datadir=/usr/share --mandir=/usr/share/man --infodir=/usr/share/info --localedir=/usr/share/locale --sysconfdir=/etc --localstatedir=/var --sharedstatedir=/var/lib --wrap-mode=nodownload --auto-features=enabled . redhat-linux-build -Dlapack=custom -Dcustom_libraries=flexiblas -Dtblite=disabled -Dcpcmx=disabled The Meson build system Version: 1.5.1 Source dir: /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1 Build dir: /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build Build type: native build Project name: xtb Project version: 6.7.1 Fortran compiler for the host machine: gfortran (gcc 14.2.1 "GNU Fortran (GCC) 14.2.1 20240912 (Red Hat 14.2.1-4)") Fortran linker for the host machine: gfortran ld.bfd 2.43.1-1 C compiler for the host machine: gcc (gcc 14.2.1 "gcc (GCC) 14.2.1 20240912 (Red Hat 14.2.1-4)") C linker for the host machine: gcc ld.bfd 2.43.1-1 Host machine cpu family: x86_64 Host machine cpu: x86_64 Program git found: NO Program python3 found: YES (/usr/bin/python3) Configuring xtb_version.fh using configuration meson.build:68: WARNING: The variable(s) 'author', 'date', 'origin' in the input file 'assets/templates/version.f90' are not present in the given configuration data. Library flexiblas found: YES Run-time dependency OpenMP found: YES 4.5 Run-time dependency threads found: YES Found pkg-config: YES (/usr/bin/pkg-config) 2.3.0 Run-time dependency mctc-lib found: YES 0.3.2 Dependency tblite skipped: feature tblite disabled Run-time dependency multicharge found: YES 0.3.0 Run-time dependency dftd4 found: YES 3.7.0 Dependency cpx skipped: feature cpcmx disabled Program asciidoctor found: YES (/usr/bin/asciidoctor) Configuring xtb.1 with command Configuring xcontrol.7 with command Configuring config_env.bash using configuration Configuring config_env.csh using configuration Configuring xtb.pc using configuration Configuring xtb.tcl using configuration Run-time dependency test-drive found: YES 0.4.0 Build targets in project: 5 xtb 6.7.1 User defined options auto_features : enabled bindir : /usr/bin buildtype : plain datadir : /usr/share includedir : /usr/include infodir : /usr/share/info libdir : /usr/lib64 libexecdir : /usr/libexec localedir : /usr/share/locale localstatedir : /var mandir : /usr/share/man prefix : /usr sbindir : /usr/sbin sharedstatedir : /var/lib sysconfdir : /etc wrap_mode : nodownload cpcmx : disabled custom_libraries: flexiblas lapack : custom tblite : disabled Found ninja-1.12.1 at /usr/bin/ninja ++ date + date='Wed Oct 16 04:43:04 UTC 2024' + cat + /usr/bin/meson compile -C redhat-linux-build -j 2 --verbose ninja: Entering directory `/builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build' [1/379] gcc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/src_mctc_signal.c.o -MF libxtb.so.6.7.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.7.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c [2/379] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/xtb.dat [3/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [4/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [5/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dipro/fragment.f90:38:19: 38 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] [6/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [7/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [8/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [9/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:61:18: 61 | , rab,rbc,thab,thbc,valijk, | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:62:30: 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:112:14: 112 | , rab,rbc,thab,thbc,valijkPBC, | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:112:18: 112 | , rab,rbc,thab,thbc,valijkPBC, | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:113:30: 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] [10/379] gcc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c ../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: ../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] 554 | if( cycle >= MaxOptCycles ) | ^~ ../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; | ^~~~~~ ../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: ../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] 1055 | else if( axis->direction[1] <= 0 ) | ^ ../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] 1052 | if( axis->direction[0] <= 0 ) | ^ ../symmetry/symmetry_i.c: In function ‘find_improper_axes’: ../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] 1409 | //#pragma omp parallel for private(i,j,k, axis) \ | ^ ../symmetry/symmetry_i.c: In function ‘identify_point_group’: ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ [11/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [12/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [13/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [14/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [15/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:32:27: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:188:24: 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:188:27: 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_rab.f:188:15: 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] [16/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [17/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [18/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [19/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [20/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [21/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [22/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [23/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [24/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [25/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [26/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [27/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/blas/wrap3.f90:77:41: 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) | 1 Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] ../src/mctc/blas/wrap3.f90:61:31: 61 | character(len=1) :: tra, trb | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] [28/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [29/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [30/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [31/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [32/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [33/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [34/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength | 1 Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] [35/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [36/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [37/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [38/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [39/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [40/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [41/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/mctc_strings.f90:282:13: 282 | if(abs(rnum)>huge(inum)) then | 1 Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] ../src/mctc/mctc_strings.f90:263:5: 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] [42/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [43/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [44/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [45/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [46/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [47/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [48/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [49/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [50/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/mctc_timings.f90:138:28: 138 | character(len=8) :: date | 1 Warning: Unused variable ‘date’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:139:28: 139 | character(len=10) :: time | 1 Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:141:34: 141 | character(len=31) :: timestring | 1 Warning: Unused variable ‘timestring’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:142:30: 142 | integer(int64) :: values(8) | 1 Warning: Unused variable ‘values’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:140:28: 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] [51/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [52/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/mctc_filetools.f90:140:38: 140 | character(len=:),allocatable :: tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [53/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [54/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [55/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [56/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [57/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [58/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [59/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [60/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [61/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [62/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [63/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [64/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [65/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [66/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [67/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [68/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/ptb/data.f90:277:39: 277 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [69/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [70/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [71/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/solv/ddcosmo/core.f90:1395:48: 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 | 1 Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1395:56: 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 | 1 Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1395:64: 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 | 1 Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1242:38: 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:38: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:18: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:17: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:52: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:29: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:59: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:167:21: 167 | integer :: istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:22: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:66: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:34: 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:42: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:66: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:55: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:48: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:52: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:168:59: 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr | 1 Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:1133:17: 1133 | subroutine header(self) | ^ Warning: ‘header’ defined but not used [-Wunused-function] ../src/solv/ddcosmo/core.f90:1462:22: 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] [72/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/born.f90:141:34: 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | 1 Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:27: 70 | real(wp) :: th, ch, alpi, beti, gami | 1 Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:33: 70 | real(wp) :: th, ch, alpi, beti, gami | 1 Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:39: 70 | real(wp) :: th, ch, alpi, beti, gami | 1 Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] In function ‘__xtb_solv_born_MOD_compute_psi’, inlined from ‘__xtb_solv_born_MOD_compute_bornr’ at ../src/solv/born.f90:72:71: ../src/solv/born.f90:305:48: warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 | ^ ../src/solv/born.f90: In function ‘__xtb_solv_born_MOD_compute_bornr’: ../src/solv/born.f90:141:38: note: ‘r1’ was declared here 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^ [73/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/cm5.f90:34:25: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1 Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] [74/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/kernel.f90:731:31: 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp | 1 Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:677:30: 677 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:678:28: 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:677:25: 677 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:672:24: 672 | integer :: i, j, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:618:30: 618 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:618:34: 618 | real(wp) :: aa, r2, gg, arg, bp | 1 Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:613:24: 613 | integer :: i, j, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:26: 527 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:33: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:525:33: 525 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:22: 527 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:525:24: 525 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:17: 527 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:520:19: 520 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:520:23: 520 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:526:52: 526 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:24: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:28: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:20: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:423:26: 423 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:33: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:421:33: 421 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:416:19: 416 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:416:23: 416 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:24: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:28: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:20: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:311:54: 311 | real(wp) :: dEdbri, dEdbrj, dG(3), ap, bp, dS(3, 3) | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:310:61: 310 | real(wp) :: vec(3), r2, r1, ab, arg1, arg16, qq, fgb, fgb2, dfgb, dfgb2, egb | 1 Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:36: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:208:37: 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:210:23: 210 | real(wp) :: gg, expa | 1 Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:208:26: 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:210:17: 210 | real(wp) :: gg, expa | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:204:21: 204 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:204:26: 204 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:209:65: 209 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg | 1 Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:25: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:30: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:20: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:36: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:100:37: 100 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:101:40: 101 | real(wp) :: qq, dd, expd, dfgb, dfgb2, dfgb3, egb, ap, bp, qfg | 1 Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:100:32: 100 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1 Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:96:21: 96 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:96:26: 96 | integer :: i, j, k, nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:25: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:30: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:20: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] [75/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/solver.f90:528:34: 528 | real(wp) function hnorm(ddCosmo, n, x) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:509:32: 509 | pure subroutine ldm1x(ddCosmo, n, x, y) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:466:30: 466 | integer :: iat, ig, istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/solver.f90:459:28: 459 | subroutine lstarx(ddCosmo, n, x, y) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:425:26: 425 | integer :: iat, istatus | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/solver.f90:418:24: 418 | subroutine lx(ddCosmo, n, x, y) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/solv/ddcosmo/solver.f90:89:31: 89 | integer :: it, nmat, istatus, lenb | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’, inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65: ../src/solv/ddcosmo/solver.f90:241:35: warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 241 | call makeb(n, nmat, ndiis, e, b) | ^ ../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’: ../src/solv/ddcosmo/solver.f90:93:75: note: ‘bmat.dim[0].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ ../src/solv/ddcosmo/solver.f90:93:75: warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] ../src/solv/ddcosmo/solver.f90:140:56: warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) | ^ ../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[0].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ ../src/solv/ddcosmo/solver.f90:140:56: warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) | ^ ../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[1].stride’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ In function ‘__xtb_solv_ddcosmo_solver_MOD_diis’, inlined from ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’ at ../src/solv/ddcosmo/solver.f90:144:65: ../src/solv/ddcosmo/solver.f90:208:36: warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) | ^ ../src/solv/ddcosmo/solver.f90: In function ‘__xtb_solv_ddcosmo_solver_MOD_jacobi_diis’: ../src/solv/ddcosmo/solver.f90:93:63: note: ‘e_diis.dim[1].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ [76/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/sasa.f90:156:21: 156 | real(wp) :: uj,uj3,ah3uj2 | 1 Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] ../src/solv/sasa.f90:76:22: 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/solv/sasa.f90:76:40: 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] [77/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [78/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/solv/input.F90:96:0: 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] [79/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [80/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer | 1 Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:349:34: 349 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:350:26: 350 | integer :: pos, last, n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:274:15: 274 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:256:15: 256 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:248:15: 248 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:230:15: 230 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:165:76: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘iomsg’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:165:53: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:165:61: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:153:54: 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘iotype’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:153:62: 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) | 1 Warning: Unused dummy argument ‘v_list’ at (1) [-Wunused-dummy-argument] ../src/type/atomlist.f90:153:35: 153 | subroutine atomlist_write_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_write_formatted’ defined but not used [-Wunused-function] ../src/type/atomlist.f90:165:34: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] [81/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [82/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [83/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [84/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/topology.f90:155:0: 155 | function any(self) result(tf) Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] [85/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:66:20: 66 | real*8 vel(3) | 1 Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:64:22: 64 | real*8 virsh(3),tstep | 1 Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:32:35: 32 | subroutine init_shake(nat,at,xyz,topo) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/shake_module.f90:43:41: 43 | integer list(nat*(nat+1)/2),lin,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:39:29: 39 | integer :: iat,jat,i,j,jmin | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:39:34: 39 | integer :: iat,jat,i,j,jmin | 1 Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:43:38: 43 | integer list(nat*(nat+1)/2),lin,ij | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:43:34: 43 | integer list(nat*(nat+1)/2),lin,ij | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:24: 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:28: 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:38:30: 38 | real*8 :: wbo(nat,nat) | 1 Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:33: 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] [86/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/lebedev.f90:431:18: 431 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:410:18: 410 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:390:18: 390 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:373:18: 373 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:358:18: 358 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:344:16: 344 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:344:18: 344 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:332:16: 332 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:332:18: 332 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:322:16: 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/solv/lebedev.f90:322:18: 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] [87/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [88/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [89/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [90/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [91/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [92/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [93/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [94/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [95/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/environment.f90:245:17: 245 | subroutine getLog(self, message) | 1 Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] ../src/type/environment.f90:254:22: 254 | logical :: isError0 | 1 Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] ../src/type/environment.f90:196:18: 196 | integer :: iLog | 1 Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] [96/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [97/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/coulomb/ewald.f90:389:36: 389 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] ../src/coulomb/ewald.f90:321:36: 321 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] ../src/coulomb/ewald.f90:239:36: 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] [98/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [99/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/frag_hess.f90:207:36: 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/frag_hess.f90:483:19: 43 | subroutine eigsort4(lab,ew,u) | 2 ...... 483 | subroutine eigsort4(lab,u,ew) | 1 Warning: INTENT mismatch in argument 'lab' between (1) and (2) ../src/gfnff/frag_hess.f90:415:0: 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) ...... 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) ../src/gfnff/frag_hess.f90:342:47: 342 | integer :: i,j,ii,jj,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/frag_hess.f90:88:43: 88 | integer :: assigned_to_frag(nspin) | 1 Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] ../src/gfnff/frag_hess.f90:514:24: 514 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [100/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/lapack/trf.f90:393:47: 393 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1 Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] ../src/mctc/lapack/trf.f90:362:47: 362 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1 Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] [101/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [102/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [103/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [104/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [105/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/mctc/mctc_init.F90:21:7: 21 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [106/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/error.f90:69:29: 69 | subroutine xtb_wsigint(signal) bind(c) | 1 Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] ../src/mctc/error.f90:78:30: 78 | subroutine xtb_wsigterm(signal) bind(c) | 1 Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] [107/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [108/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [109/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [110/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [111/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/math.f90:171:17: 171 | integer i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] [112/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [113/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [114/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/linalg.f90:232:109: 21 | use xtb_mctc_blas | 2 ...... 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) | 1 Warning: Mismatch in PURE attribute between (1) and (2) ../src/mctc/linalg.f90:306:34: 306 | real(dp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] ../src/mctc/linalg.f90:271:34: 271 | real(sp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] [115/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/cosmo.f90:835:41: 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:810:18: 810 | real(wp) rcutn2, srcut2 | 1 Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:719:29: 719 | integer :: iat, ig, ii, c1, c2, cr | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:719:33: 719 | integer :: iat, ig, ii, c1, c2, cr | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:719:37: 719 | integer :: iat, ig, ii, c1, c2, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:722:69: 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) | 1 Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:720:18: 720 | real(wp) :: fep | 1 Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:722:59: 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) | 1 Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:44: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:48: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:52: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:650:36: 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:40: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:26: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:647:26: 647 | real(wp) :: tol, r_norm | 1 Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:650:47: 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:650:59: 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:44: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:48: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:52: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:40: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:550:26: 550 | real(wp) :: tol, r_norm | 1 Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:553:59: 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1 Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:401:27: 401 | real(wp) :: xx(1), esolv, keps | 1 Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:374:37: 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:374:52: 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:401:20: 401 | real(wp) :: xx(1), esolv, keps | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:374:42: 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:347:30: 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:347:35: 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:347:40: 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:289:39: 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:289:64: 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:247:27: 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:247:32: 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [116/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/timer.f90:175:23: 175 | msg = self%tag(i) | 1 Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] ../src/type/timer.f90:70:23: 70 | real(wp) :: time_cpu | 1 Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] ../src/type/timer.f90:71:24: 71 | real(wp) :: time_wall | 1 Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] [117/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/gbsa.f90:1136:18: 1136 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:17: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:26: 1098 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:45: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:33: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:48: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:33: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:20: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:30: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:36: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:42: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1101:20: 1101 | real(wp) :: dr(3),r | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:22: 1098 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:25: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:24: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:29: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:17: 1098 | real(wp) :: gg,expa,aii,egb | 1 Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1100:21: 1100 | real(wp) :: grddbi,grddbj | 1 Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1100:28: 1100 | real(wp) :: grddbi,grddbj | 1 Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:15: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:17: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:19: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1092:16: 1092 | integer :: kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:23: 1091 | integer :: i,j,k,nnj | 1 Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:52: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:17: 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1101:22: 1101 | real(wp) :: dr(3),r | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:24: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:28: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:20: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:20: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1033:40: 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:1012:26: 1012 | real(wp) :: hbed, dhbed | 1 Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:24: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1012:19: 1012 | real(wp) :: hbed, dhbed | 1 Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1011:17: 1011 | integer :: iz, nhb | 1 Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1015:16: 1015 | integer :: j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1011:22: 1011 | integer :: iz, nhb | 1 Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1013:34: 1013 | real(wp) :: smaxd, sasad, sasaw | 1 Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:18: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:36: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:32: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:28: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1 Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1016:23: 1016 | real(wp) :: wbh, wah | 1 Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1016:18: 1016 | real(wp) :: wbh, wah | 1 Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:932:49: 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:948:18: 948 | real(wp) rcutn2, lrcut2, srcut2 | 1 Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:851:18: 851 | real(wp) rcutn2, lrcut2, srcut2 | 1 Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:603:32: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:603:37: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:603:52: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:555:35: 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:555:45: 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:528:30: 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:528:40: 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:29: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:39: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:64: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1 Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:34: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:39: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:44: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:220:29: 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [118/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/topology.f90:122:31: 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] ../src/type/topology.f90:122:17: 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] [119/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [120/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [121/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/tblite/restart.F90:79:31: 79 | subroutine dumpRestart(env, chk, fname) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:79:38: 79 | subroutine dumpRestart(env, chk, fname) | 1 Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:31: 34 | subroutine loadRestart(env, chk, fname, success) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:38: 34 | subroutine loadRestart(env, chk, fname, success) | 1 Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:47: 34 | subroutine loadRestart(env, chk, fname, success) | 1 Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] [122/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/wignerseitzcell.f90:121:30: 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs | 1 Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] ../src/type/wignerseitzcell.f90:122:37: 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight | 1 Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] [123/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [124/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [125/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/model.f90:187:19: 187 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [126/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/anharmlib.f90:34:27: 34 | integer i,j,k,kk,mem,it1,it2,icall | 1 Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] ../src/anharmlib.f90: In function ‘__xtb_anharmlib_MOD_curveanal’: ../src/anharmlib.f90:82:45: warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) | ^ ../src/anharmlib.f90:34:23: note: ‘mem’ was declared here 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ [127/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [128/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:216:21: 216 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:200:35: 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/approxrab.f90:163:17: 163 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:163:21: 163 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:162:19: 162 | integer :: i,j,k,m | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:162:21: 162 | integer :: i,j,k,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:168:21: 168 | real(wp) :: ff,tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:117:17: 117 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:117:21: 117 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:116:21: 116 | integer :: i,j,k,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:98:39: 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] [129/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/basic_geo.f90:380:27: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:380:32: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:259:18: 259 | real(wp) rab,rbc,thab,thbc,valijk | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:259:22: 259 | real(wp) rab,rbc,thab,thbc,valijk | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:260:34: 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:102:41: 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1 Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:102:46: 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1 Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:107:51: 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] [130/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:131:50: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:131:44: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:105:28: 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) | 1 Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] ../src/bfgs.f90:131:31: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:37: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:50: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:44: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:19: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:20:26: 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) | 1 Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] ../src/bfgs.f90:48:31: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] [131/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/data.f90:690:42: 690 | integer :: nElem, iZp, iSh, lAng, iKind | 1 Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] ../src/xtb/data.f90:619:35: 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/xtb/data.f90:368:36: 368 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [132/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [133/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [134/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [135/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/gfn1.f90:710:27: 710 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:636:17: 636 | integer :: iZp, iSh, jSh | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:635:33: 635 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:635:27: 635 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:637:27: 637 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [136/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [137/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [138/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/broyden.f90:42:14: 42 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/broyden.f90:62:18: 62 | real(wp) tmp(n) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [139/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:42: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:47: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:52: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:265:38: 265 | subroutine constrain_dihedral(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:282:13: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:13: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:58: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:68: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:50: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:66: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:58: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:50: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:32: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:21: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:52: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:57: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:13: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:16: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:19: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:61: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:62: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:69: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:283:47: 283 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,ff,dum1,dum2 | 1 Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:28: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ffc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:24: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:40: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:18: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:46: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:23: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:17: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:38: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:44: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:53: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:25: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:31: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:37: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:29: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:16: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:35: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vab’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:22: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:28: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:280:42: 280 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vcb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:282:66: 282 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:279:34: 279 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:284:57: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:54: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:42: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:47: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:52: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:208:35: 208 | subroutine constrain_angle(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:224:68: 224 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:17: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:24: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:31: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:38: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:21: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:13: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:16: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:19: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:62: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:69: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:28: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ffc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:220:18: 220 | integer i,j,k,l,m,mm | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:24: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:40: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:46: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:17: 221 | real(wp)rij(3),dum,r0,ffc,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:25: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:31: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:37: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:224:66: 224 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:225:57: 225 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:54: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:42: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:47: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:52: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘abcz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:165:34: 165 | subroutine constrain_dist(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:180:13: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:13: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:58: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:17: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:24: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:31: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:38: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:50: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:66: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:58: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:50: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:44: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:28: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:32: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:60: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:13: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:16: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:19: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:61: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:62: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expo’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:69: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘expom1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:176:16: 176 | integer i,j,k,l,m,mm | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:176:18: 176 | integer i,j,k,l,m,mm | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:22: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:18: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:177:38: 177 | real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘ra’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:18: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:177:44: 177 | real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘rb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:23: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:38: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:44: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:53: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:25: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termx’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:31: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termy’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:37: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘termz’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:29: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:16: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:35: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vab’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:52: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:22: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:28: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:42: 178 | real(wp)va(3),vb(3),vc(3),vab(3),vcb(3),deda(3),dedc(3),dedb(3) | 1 Warning: Unused variable ‘vcb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:180:66: 180 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:177:32: 177 | real(wp)rij(3),dum,r0,r,vp(3),ra(3),rb(3) | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:34: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:181:40: 181 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:182:57: 182 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 | 1 Warning: Unused variable ‘z0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:88:29: 88 | subroutine qpothess2(fix,n,at,xyz,h) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:99:40: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘dy2’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:20: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:17: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:23: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:99:26: 99 | real(wp) :: t1,t0,w0,w1,dx,dx2,dy,dy2,r,r2,r3 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:46:33: 46 | subroutine constrain_pos(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:20:35: 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [140/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:512:37: 512 | subroutine cqpath_read_pathfile(fn,nl,nat,nstr,file_xyz,iat,energy) | 1 Warning: Unused dummy argument ‘nl’ at (1) [-Wunused-dummy-argument] ../src/cqpath.f90:521:26: 521 | integer :: i,j,k,sr,so,x,nn | 1 Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:490:16: 490 | real(8) :: b,c,d | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:490:18: 490 | real(8) :: b,c,d | 1 Warning: Unused variable ‘c’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:490:20: 490 | real(8) :: b,c,d | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:487:19: 487 | integer :: i,so,sr | 1 Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:344:17: 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:344:23: 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:350:18: 350 | integer :: i,j,nf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:14: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:17: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:20: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:23: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:26: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:29: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:128:39: 128 | subroutine cqpath_repos(n,m_repos,x,e,g,x2) | 1 Warning: Unused dummy argument ‘g’ at (1) [-Wunused-dummy-argument] ../src/cqpath.f90:45:28: 45 | real(8) :: strecke_X_inc, temp_strecke_X | 1 Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:45:44: 45 | real(8) :: strecke_X_inc, temp_strecke_X | 1 Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] ../src/cqpath.f90: In function ‘__xtb_cqpath_MOD_cqpath_repos’: ../src/cqpath.f90:261:45: warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] 261 | x_wert = x_wert + x_schritt*e2(i) | ^ ../src/cqpath.f90:151:18: note: ‘x_wert’ was declared here 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ [141/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david2.f90.o -c ../src/david2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david2.f90:241:42: 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 | 1 Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] ../src/david2.f90:239:24: 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] ../src/david2.f90:239:29: 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1 Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] ../src/david2.f90:240:49: 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu | 1 Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] ../src/david2.f90:250:52: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david2.f90:52:35: 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david2.f90:45:42: 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 | 1 Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] ../src/david2.f90:43:24: 43 | integer iter,ineue(1),janf,lun1,lun2 | 1 Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] ../src/david2.f90:43:29: 43 | integer iter,ineue(1),janf,lun1,lun2 | 1 Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] ../src/david2.f90:44:49: 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu | 1 Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] ../src/david2.f90:52:52: 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] [142/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [143/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/drsp.f:185:72: 185 | 10 E(I-1) = E(I) | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) ../src/drsp.f:214:72: 214 | 50 D(I) = D(I) - H | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) ../src/drsp.f:336:72: 336 | 10 E2(I-1) = E2(I) | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) ../src/drsp.f:368:72: 368 | 60 D(I) = D(I) - H | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/drsp.f:611:72: 611 | DO 80 K = 1, J | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) ../src/drsp.f:418:31: 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) | 1 Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:40: 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) | 1 Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:44: 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) | 1 Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:27: 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) | 1 Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:60:18: 60 | real(wp) esp,eta | 1 Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] ../src/drsp.f: In function ‘tqlrat_’: ../src/drsp.f:350:16: warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] 350 | IF (E2(M) .LE. C) GO TO 40 | ^ ../src/drsp.f:347:10: note: ‘c’ was declared here 347 | C = B * B | ^ [144/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/david.f:653:17: 653 | integer i,m,mp1 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/david.f:653:21: 653 | integer i,m,mp1 | 1 Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] ../src/david.f:328:17: 328 | integer i,m,mp1 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/david.f:328:21: 328 | integer i,m,mp1 | 1 Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] ../src/david.f:60:36: 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david.f:60:53: 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david.f:385:36: 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david.f:385:53: 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david.f: In function ‘ddavid_’: ../src/david.f:54:72: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ ../src/david.f: In function ‘sdavid_’: ../src/david.f:379:72: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ [145/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_elem.f90.o -c ../src/elem.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/elem.f90: In function ‘elem_’: ../src/elem.f90:48:8: warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] 48 | do j=1,l | ^ ../src/elem.f90:45:28: note: ‘l’ was declared here 45 | if(key1(i:i).ne.' ') L=i | ^ [146/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [147/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_expire.f90.o -c ../src/expire.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/expire.f90:27:20: 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) | 1 Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] ../src/expire.f90:30:9: 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/expire.f90:23:15: 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [148/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [149/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [150/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/fixparam.f90:86:23: 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/fixparam.f90:86:25: 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/fixparam.f90:86:30: 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] [151/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fragment.f90.o -c ../src/fragment.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/fragment.f90:75:39: 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) | 1 Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] ../src/fragment.f90:75:24: 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [152/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [153/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [154/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ifind.f90.o -c ../src/ifind.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/ifind.f90: In function ‘ifind_’: ../src/ifind.f90:33:18: warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] 33 | end function ifind | ^ ../src/ifind.f90:22:16: note: ‘mem’ was declared here 22 | integer i,mem | ^ [155/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfn_prparam.f90:18:38: 18 | subroutine gfn1_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] ../src/gfn_prparam.f90:84:38: 84 | subroutine gfn2_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] ../src/gfn_prparam.f90:142:38: 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] [156/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/intpack.f90:1436:29: 1436 | integer u,v,w,uvwt,rstt,uvwth | 1 Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] ../src/intpack.f90:1005:34: 1005 | pure subroutine opad1(l,m,n,ga,v,d) | 1 Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] ../src/intpack.f90:38:24: 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/intpack.f90:38:36: 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] [157/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipole.f90.o -c ../src/dipole.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dipole.f90:94:27: 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/dipole.f90:38:65: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/dipole.f90:39:27: 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut | 1 Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] ../src/dipole.f90:34:22: 34 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:36: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:39: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:31: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:56: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:33: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:42: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:45: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:41: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:45: 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg | 1 Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] [158/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lindh.f90:21:12: 21 | integer k, l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lindh.f90:21:15: 21 | integer k, l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:51: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:46: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:67: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:28: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:43: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:37: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:165:59: 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/lindh.f90:166:20: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] [159/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [160/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [161/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/halogen.f90:47:20: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:47:17: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:44:15: 44 | integer :: m,k,AA,B,X,ati,atj | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:33:26: 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/xtb/halogen.f90:47:25: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/halogen.f90:45:34: 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1 Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] [162/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1303:19: 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:48: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:38: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘hii’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:43: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘hjj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1299:29: 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1304:65: 1304 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax | 1 Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:33: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1299:18: 1299 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1265:57: 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1265:52: 1265 | subroutine sdqint_gpu(nShell, angShell, nat, at, nbf, nao, xyz, trans, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1303:27: 1303 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:56: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘shpoly’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1300:16: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:29: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘zetaij’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:17: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘zi’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:21: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1 Warning: Unused variable ‘zj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1208:45: 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) | 1 Warning: Unused dummy argument ‘alpi’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1208:50: 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) | 1 Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1208:40: 1208 | pure subroutine build_sdq_ints_gpu(a,b,c,alpi,alpj,la,lb,kab,t,e,lx,ly,lz,v) | 1 Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1070:52: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1075:19: 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:14: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:17: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:20: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:43: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1074:27: 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1074:30: 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:14: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:38: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:41: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:35: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:44: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:47: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘km’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:18: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:29: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:20: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:50: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:53: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1067:32: 1067 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,km,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1035:44: 1035 | subroutine sdqint(nShell,angShell,nat,at,nbf,nao,xyz,intcut,caoshell,saoshell, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:1075:27: 1075 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:18: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:21: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:34: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:30: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:25: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:15: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:36: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:42: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:27: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:30: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:33: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:36: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:41: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:26: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:31: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:24: 1070 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:974:48: 974 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:898:48: 898 | real(wp) :: rij(3),rp(3),rij2,alpi,alpj,ci,cj,cc,kab,t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:823:42: 823 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:802:78: 802 | pure subroutine get_grad_overlap(icao,jcao,naoi,naoj,ishtyp,jshtyp,ri,rj,point,intcut, & | 1 Warning: Unused dummy argument ‘point’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:751:42: 751 | real(wp) :: rij(3),rij2,alpi,alpj,ci,cj,cc,kab,rp(3),t(0:8) | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:607:56: 607 | pure subroutine multipole_grad_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d, ds3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:557:50: 557 | pure subroutine overlap_grad_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d, ds3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:509:47: 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:509:51: 509 | pure subroutine multipole_3d(ri, rj, rc, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:474:41: 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘ai’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:474:45: 474 | pure subroutine overlap_3d(ri, rj, rp, ai, aj, li, lj, s1d, s3d) | 1 Warning: Unused dummy argument ‘aj’ at (1) [-Wunused-dummy-argument] ../src/intgrad.f90:485:15: 485 | integer :: i, j, k, l | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:485:18: 485 | integer :: i, j, k, l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:386:15: 386 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:361:15: 361 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:270:15: 270 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:239:15: 239 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:168:20: 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] [163/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dtrafo.f90:248:24: 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/dtrafo.f90:34:24: 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/dtrafo.f90:34:36: 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] [164/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aespot.f90.o -c ../src/aespot.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/aespot.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) | 1 Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] ../src/aespot.f90:23:43: 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) | 1 Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] ../src/aespot.f90:1121:39: 1121 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) | 1 Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1097:40: 1097 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) | 1 Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1075:40: 1075 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) | 1 Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1037:18: 1037 | real(wp) rco,f1,f2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1037:21: 1037 | real(wp) rco,f1,f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1014:14: 1014 | integer i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1014:16: 1014 | integer i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:24: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:27: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:32: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:37: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:989:14: 989 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/aespot.f90:934:29: 934 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:943:22: 943 | integer i,j,k,l,lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/aespot.f90:891:18: 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/aespot.f90:891:20: 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:891:30: 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/aespot.f90:891:33: 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:785:28: 785 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:796:25: 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi | 1 Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] ../src/aespot.f90:796:29: 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi | 1 Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] ../src/aespot.f90:796:33: 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi | 1 Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] ../src/aespot.f90:800:23: 800 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/aespot.f90:800:20: 800 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:798:45: 798 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 | 1 Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:38: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:44: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:16: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:36: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:27: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:589:30: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:51: 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a | 1 Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:20: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:24: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:59: 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a | 1 Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:28: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:63: 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a | 1 Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:32: 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:38: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:44: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:16: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:36: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:27: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:461:30: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1 Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:20: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:24: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:28: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:32: 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 | 1 Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:33: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:30: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:18: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/aespot.f90:296:23: 296 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/aespot.f90:296:20: 296 | integer i,j,k,l,m,ki,kj,kl | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:289:44: 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 | 1 Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:150:34: 150 | integer i,j,k,l,ii,jj,kl,kj,lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/aespot.f90:113:16: 113 | real(wp) aesi | 1 Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] ../src/aespot.f90:109:29: 109 | subroutine unscalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:109:34: 109 | subroutine unscalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:114:16: 114 | integer i,iat | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/aespot.f90:92:27: 92 | subroutine scalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:92:32: 92 | subroutine scalecamm(nat,at,dipm,qp) | 1 Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:96:16: 96 | integer i,iat | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:43: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:23: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:26: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:18: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:29: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/aespot.f90:47:20: 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:18: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:21: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:15: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:27: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:30: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:33: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:36: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:43:26: 43 | real(wp) tmp1,tmp2,tmp3,tmp4 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:43:31: 43 | real(wp) tmp1,tmp2,tmp3,tmp4 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:24: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] [165/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_locmode.f90.o -c ../src/locmode.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/locmode.f90:22:26: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/locmode.f90:32:49: 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) | 1 Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:29: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:42: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:57: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | 1 Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/locmode.f90:30:41: 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) | 1 Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] ../src/locmode.f90:30:32: 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) | 1 Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] ../src/locmode.f90:22:30: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/locmode.f90: In function ‘locmode_’: ../src/locmode.f90:41:17: warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] 41 | nvar=highest-6 | ^ ../src/locmode.f90:29:50: note: ‘highest’ was declared here 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ [166/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [167/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_matinv.f90.o -c ../src/matinv.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/matinv.f90:47:21: 47 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:55:21: 55 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:63:32: 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:73:32: 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:77:15: 77 | a(k,k) = 1.0/biga | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:90:21: 90 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/matinv.f90:98:21: 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] [168/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/ls_rmsd.f90:57:35: 57 | real(dp), dimension(4,4) :: S, dS | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:40: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:44: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:48: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1 Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] [169/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/neighbor.f90:178:45: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:27: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:27: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:30: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:33: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:36: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:24: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:33: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:30: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:241:36: 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:27: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:30: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:33: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:36: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:24: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:241:24: 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] [170/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_onetri.f90.o -c ../src/onetri.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/onetri.f90:59:68: 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm | 2 ...... 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) | 1 Warning: Mismatch in PURE attribute between (1) and (2) ../src/onetri.f90:58:60: 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm | 2 ...... 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) | 1 Warning: Mismatch in PURE attribute between (1) and (2) [171/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hlex.f90.o -c ../src/hlex.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/hlex.f90:20:22: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/hlex.f90:20:45: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] ../src/hlex.f90:37:30: 37 | integer :: mo,n,i,j,k,idum,ii | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/hlex.f90:37:25: 37 | integer :: mo,n,i,j,k,idum,ii | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/hlex.f90:20:47: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) | 1 Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] [172/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [173/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pqn.f90.o -c ../src/pqn.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/pqn.f90: In function ‘ncore_’: ../src/pqn.f90:60:18: warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] 60 | end function ncore | ^ ../src/pqn.f90:37:37: note: ‘__result_ncore’ was declared here 37 | pure elemental integer function ncore(at) | ^ [174/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/pbc_tools.f90:407:15: 407 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/pbc_tools.f90:407:17: 407 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/pbc_tools.f90:407:19: 407 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [175/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printmold.f90.o -c ../src/printmold.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/printmold.f90:49:30: 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] ../src/printmold.f90:49:43: 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] ../src/printmold.f90:158:13: 158 | real*8 dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/printmold.f90:157:30: 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] ../src/printmold.f90:157:43: 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1 Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] [176/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:149:14: 149 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:162:14: 162 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:163:16: 163 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:175:14: 175 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:188:17: 188 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:191:22: 191 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:221:19: 221 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:240:14: 240 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:253:14: 253 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:254:16: 254 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:266:14: 266 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:279:17: 279 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:282:22: 282 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:313:19: 313 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:332:14: 332 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:345:14: 345 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:346:16: 346 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:358:14: 358 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:371:17: 371 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:374:22: 374 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:404:19: 404 | IF(M)10,10,80 | 1 Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) ../src/prmat.f90:423:14: 423 | 20 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) ../src/prmat.f90:436:14: 436 | 30 K2=K2+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) ../src/prmat.f90:437:16: 437 | 40 KD=KD+NKPB | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) ../src/prmat.f90:449:14: 449 | 60 K2=K1+KK | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) ../src/prmat.f90:462:17: 462 | DO 90 J=1,N | 1 Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) ../src/prmat.f90:465:22: 465 | 90 I2=I1+(NKPB-1)*N | 1 Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) ../src/prmat.f90:116:4: 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] ../src/prmat.f90:503:4: 503 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] ../src/prmat.f90:525:4: 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] [177/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/pseudodiag.f90:92:36: 92 | betaarr(i_occ,i_virt) = -sign(sqrt(1.d0-alphaarr(i_occ,i_virt)*alphaarr(i_occ,i_virt)),c) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/pseudodiag.f90:50:14: 50 | real*8:: b | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:48:20: 48 | integer :: bound | 1 Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:44:36: 44 | integer:: blocksize, batch, dest, nproc | 1 Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:57:46: 57 | integer, allocatable, save :: indizes(:,:) | 1 Warning: Unused variable ‘indizes’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:41:15: 41 | integer:: j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:43:42: 43 | integer:: aux_occ,aux_virt, loop_count | 1 Warning: Unused variable ‘loop_count’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:42:15: 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] [178/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/qsort.f90:69:22: 69 | integer :: i, j, ii | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] [179/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/molecule.f90:738:16: 738 | integer :: i,iat | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:688:23: 688 | integer :: iat,info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:686:61: 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:686:52: 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) | 1 Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:228:27: 228 | integer :: nAt, nId, iAt, iId | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:226:32: 226 | integer, allocatable :: id(:) | 1 Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:228:32: 228 | integer :: nAt, nId, iAt, iId | 1 Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:228:22: 228 | integer :: nAt, nId, iAt, iId | 1 Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:227:54: 227 | character(len=symbolLength), allocatable :: sTmp(:) | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:646:0: 646 | pure function molecular_mass(self) result(molmass) Warning: ‘molecular_mass’ defined but not used [-Wunused-function] ../src/type/molecule.f90: In function ‘__xtb_type_molecule_MOD_mol_set_nuclear_charge’: ../src/type/molecule.f90:566:63: warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) | ^ ../src/type/molecule.f90:571:37: note: ‘__result_ncore’ was declared here 571 | pure elemental integer function ncore(at) | ^ [180/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl2.f90.o -c ../src/readl2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/readl2.f90:74:12: 74 | integer i,e,ty | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [181/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/api/utils.f90:57:72: 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char | 1 Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] [182/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/disp/dftd3.f90:745:60: 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik | 1 Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:723:42: 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:693:27: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:32: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:63: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:54: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:58: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:47: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:17: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:24: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:40: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:34: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:17: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:36: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:41: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:22: 693 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:25: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:37: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:21: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:33: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:50: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:41: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:45: 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:484:29: 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & | 1 Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:393:38: 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:72:36: 72 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:884:0: 884 | elemental function pair_scale(iat, jat) result(scale) Warning: ‘pair_scale’ defined but not used [-Wunused-function] [183/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/disp/ncoord.f90:1041:34: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:1041:38: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:969:34: 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:969:38: 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:770:42: 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:700:53: 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:700:42: 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:587:46: 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:481:34: 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:481:38: 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:397:34: 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:397:38: 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:346:22: 346 | real(wp) :: expterm | 1 Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:292:34: 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] [184/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/disp/dftd3.f:345:4: 345 | 999 continue | 1 Warning: Label 999 at (1) defined but not used [-Wunused-label] ../src/disp/dftd3.f:377:15: 377 | integer i,j,a,b | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:363:28: 363 | . izi,izj,iat,jat,c6check,dc6i,dc6j) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f:377:17: 377 | integer i,j,a,b | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:363:32: 363 | . izi,izj,iat,jat,c6check,dc6i,dc6j) | 1 Warning: Unused dummy argument ‘jat’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f:59:24: 59 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:46: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘c8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:61: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘damp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:33: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:20: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:26: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:59:18: 59 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:60:27: 60 | real(wp) expterm,dcni | 1 Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:47: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘displ’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:41: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘dispr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:57:19: 57 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:57:24: 57 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:17: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:20: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:23: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:43: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:47: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:36: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:57: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘e6abc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:47:39: 47 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:42:18: 42 | logical echo | 1 Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:25: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘gc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:18: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:30: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:22: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:34: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:26: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:38: 49 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:44:23: 44 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:44:25: 44 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:38: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:79:19: 79 | real(wp) labc,rabc | 1 Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:23: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:29: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:35: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:17: 85 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:41: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:45: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:52: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘r235’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:79:24: 79 | real(wp) labc,rabc | 1 Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:54:28: 54 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:55:23: 55 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:54:35: 54 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:55:32: 55 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:51: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:52:18: 52 | real(wp) rs6,rs8 | 1 Warning: Unused variable ‘rs6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:52:22: 52 | real(wp) rs6,rs8 | 1 Warning: Unused variable ‘rs8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:50:20: 50 | real(wp) rthr3,s6 | 1 Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:18: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:35: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:55: 46 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:30: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:57: 48 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:66:21: 66 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:66:29: 66 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:42: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:36: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:45: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:39: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:48: 45 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:469:24: 469 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:46: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘c8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:61: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘damp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:33: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:20: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:26: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘damp8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:61: 491 | real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang | 1 Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:469:18: 469 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1 Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:50: 491 | real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang | 1 Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:470:27: 470 | real(wp) expterm,dcni | 1 Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:56: 491 | real(wp) c9,rav,rav3,fdmp,ang,angr9,eabc,dc9,dfdmp,dang | 1 Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:33: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:47: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘displ’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:41: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘dispr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:467:19: 467 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:467:24: 467 | real(wp) drik,drjk | 1 Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:17: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:20: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:23: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:43: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:47: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:36: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:57: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘e6abc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:39: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘e8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:470:22: 470 | real(wp) expterm,dcni | 1 Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:25: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘gc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:18: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:30: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gx2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:22: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:34: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gy2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:26: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:38: 461 | real(wp) gx1,gy1,gz1,gx2,gy2,gz2,rthr,c8,cn_thr | 1 Warning: Unused variable ‘gz2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:456:23: 456 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:456:25: 456 | integer iat,jat,i,j,kat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:38: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:487:19: 487 | real(wp) labc,rabc | 1 Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:23: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:29: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:35: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:17: 493 | integer mat,linim,linjm,linkm,kk | 1 Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:41: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:45: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r12’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:52: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘r235’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:31: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:28: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘r42’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:34: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:38: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘r7’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:37: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:41: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘r9’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:487:24: 487 | real(wp) labc,rabc | 1 Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:468:21: 468 | real(wp) rcovij | 1 Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:28: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:465:23: 465 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:35: 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:465:32: 465 | real(wp) rik_dist,rjk_dist | 1 Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:51: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:462:20: 462 | real(wp) rthr3,s6 | 1 Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:18: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:35: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:55: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:48: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:51: 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:30: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:459:52: 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:57: 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:476:21: 476 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:476:29: 476 | real(wp) vec(3),vec2(3) | 1 Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:480:31: 480 | real(wp) dc6iji,dc6ijj,x1 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:42: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:36: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:45: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:39: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:48: 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc | 1 Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:598:39: 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [185/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [186/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/disp/dftd4.F90:2124:51: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:17: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:28: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:79: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:57: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:22: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:70: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:75: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:63: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:34: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:40: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:2124:46: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1971:72: 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1 Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1971:53: 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1 Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1785:53: 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1 Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1545:60: 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik | 1 Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:871:31: 871 | real(wp) :: twf,norm,aiw(23) | 1 Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:859:42: 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) | 1 Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:859:46: 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) | 1 Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:869:26: 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:869:22: 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:826:19: 826 | real(wp) :: qmod,iz | 1 Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:740:19: 740 | real(wp) :: qmod,iz | 1 Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:652:40: 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) | 1 Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:665:57: 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:595:31: 595 | real(wp) :: twf,norm,aiw(23) | 1 Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:582:38: 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) | 1 Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:582:42: 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) | 1 Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:593:26: 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:593:22: 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:385:30: 385 | real(wp) :: tmp1, tmp2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:385:36: 385 | real(wp) :: tmp1, tmp2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:278:21: 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) | 1 Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:296:27: 296 | integer :: i,ii,ia,j,jj,ja,k,l | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:296:34: 296 | integer :: i,ii,ia,j,jj,ja,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:298:19: 298 | real(wp) :: qmod,oth,iz | 1 Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:277:40: 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:62:28: 62 | integer :: cncount(0:18) | 1 Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:26: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:40: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:31: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] [187/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/io/reader/genformat.f90:45:41: 45 | integer :: error, ndim, ii, jj, jbatch, iline | 1 Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] ../src/io/reader/genformat.f90:43:40: 43 | character(len=:), allocatable :: line | 1 Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/io/reader/genformat.f90: In function ‘__xtb_io_reader_genformat_MOD_readhessiandftbplus’: ../src/io/reader/genformat.f90:50:7: warning: ‘error’ is used uninitialized [-Wuninitialized] 50 | if (error /= 0) then | ^ ../src/io/reader/genformat.f90:45:19: note: ‘error’ declared here 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^ [188/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [189/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [190/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [191/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/io/writer.f90:36:66: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] [192/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [193/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [194/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/tblite/mapping.F90:64:54: 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/mapping.F90:64:49: 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/mapping.F90:153:34: 153 | subroutine feature_not_implemented(env) | ^ Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] [195/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gdisp0.f90:1072:60: 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik | 1 Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1050:42: 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:1020:27: 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:32: 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:63: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:54: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:58: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:47: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:17: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:24: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:40: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:34: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:17: 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:36: 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:41: 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:22: 1020 | integer :: iat, jat, ati, atj, ij, img | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:25: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:37: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:21: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:33: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:50: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:41: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:45: 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:805:36: 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & | 1 Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:714:29: 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:714:48: 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & | 1 Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:118:36: 118 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:58:36: 58 | integer :: iat, ati, iref, icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:43:28: 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) | ^ Warning: ‘weight_references’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:162:24: 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) | ^ Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:407:29: 407 | subroutine disp_gradient_latp & | ^ Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:804:33: 804 | subroutine d3_full_gradient_neigh & | ^ Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:865:28: 865 | subroutine d3_gradient_neigh & | ^ Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:1213:43: 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] [196/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/calculator.f90: In function ‘__xtb_type_calculator_MOD_hessian._omp_fn.0’: ../src/type/calculator.f90:179:66: warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 | ^ ../src/type/calculator.f90:141:41: note: ‘alphar[0]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^ ../src/type/calculator.f90:180:66: warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 | ^ ../src/type/calculator.f90:141:41: note: ‘alphar[3]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^ ../src/type/calculator.f90:181:66: warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 | ^ ../src/type/calculator.f90:141:41: note: ‘alphar[4]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^ ../src/type/calculator.f90:182:66: warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 | ^ ../src/type/calculator.f90:141:41: note: ‘alphar[6]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^ ../src/type/calculator.f90:183:66: warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 | ^ ../src/type/calculator.f90:141:41: note: ‘alphar[7]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^ ../src/type/calculator.f90:184:66: warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 | ^ ../src/type/calculator.f90:141:41: note: ‘alphar[8]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^ [197/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [198/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/dispersion.f90:80:34: 80 | integer, allocatable :: itbl(:) | 1 Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] [199/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [200/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/gfn2.f90:878:27: 878 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:818:17: 818 | integer :: iZp, iSh, jSh | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:817:33: 817 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:817:27: 817 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:819:27: 819 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [201/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [202/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/neighbor.f90:596:33: 596 | integer :: i,j,s,k,kk, lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:595:37: 595 | integer :: trVecInt2(3,iTrDim) | 1 Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:547:48: 547 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum | 1 Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:515:20: 515 | integer :: j,k,iTr,counter,counter2 | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:387:21: 387 | integer :: indx | 1 Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:107:36: 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) | 1 Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/neighbor.f90:583:4: 583 | function vecNorm(vector) result(vectorNorm) | ^ Warning: ‘vecnorm’ defined but not used [-Wunused-function] ../src/gfnff/neighbor.f90: In function ‘__xtb_gfnff_neighbor_MOD_gettransvec’: ../src/gfnff/neighbor.f90:306:17: warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] 306 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then | ^ ../src/gfnff/neighbor.f90:154:20: note: ‘sh’ was declared here 154 | real(wp) :: sh | ^ [203/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_param.f90:356:31: 356 | subroutine gfnff_set_param(n, gen, param) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] [204/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/coulomb.f90:177:21: 177 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [205/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/coulomb/gaussian.f90:145:21: 145 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [206/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_ini2.f90:2173:23: 2173 | integer i,j,no,nc,iTr | 1 Warning: Unused variable ‘nc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:2113:20: 2113 | integer :: k, l, m | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1938:54: 1938 | subroutine nbondmat_pbc(n,numnb,numctr,nb,iTrNeg,neigh,pair) | 1 Warning: Unused dummy argument ‘itrneg’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1947:38: 1947 | integer :: i,inew,j,inb,ixnb,xnb,iTr,iTrnew,sumiTr,k,iTr2,l | 1 Warning: Unused variable ‘xnb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1837:56: 1837 | integer i,ni,newi,j,newatom,tag,d,i1,ni1,iii,ii,jj,k,lin | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1689:28: 1689 | real(wp) :: tsqrt2pi,bohr | 1 Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1682:30: 1682 | integer :: m,i,j,k,l,ii,jj,kk,n | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1682:22: 1682 | integer :: m,i,j,k,l,ii,jj,kk,n | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1682:33: 1682 | integer :: m,i,j,k,l,ii,jj,kk,n | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1682:24: 1682 | integer :: m,i,j,k,l,ii,jj,kk,n | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1683:20: 1683 | integer :: ij,lj | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1687:20: 1687 | real(wp) :: r2,r0 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1686:27: 1686 | real(wp) :: gammij,sief1,sief2 | 1 Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1686:33: 1686 | real(wp) :: gammij,sief1,sief2 | 1 Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1570:30: 1570 | subroutine goedeckera(env,n,at,pair,q,es,topo) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1592:28: 1592 | real(wp) :: tsqrt2pi,bohr | 1 Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1585:30: 1585 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1585:22: 1585 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1585:33: 1585 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1585:24: 1585 | integer :: m,i,j,k,l,ii,jj,kk | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1586:20: 1586 | integer :: ij,lj | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1590:20: 1590 | real(wp) :: r2,r0 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1589:27: 1589 | real(wp) :: gammij,sief1,sief2 | 1 Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1589:33: 1589 | real(wp) :: gammij,sief1,sief2 | 1 Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1542:24: 1542 | integer n,ii,k,j,m,i,sc1 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1391:47: 1391 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a10’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1391:37: 1391 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a7’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1391:40: 1391 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a8’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1391:43: 1391 | integer a1,a2,a3,a4,a5,a6,a7,a8,a9,a10 | 1 Warning: Unused variable ‘a9’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1384:25: 1384 | subroutine getring36(n,at,numnb,numctr,nbin,a0_in,cout,irout) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1396:21: 1396 | real*8 w(n),av,sd | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1389:47: 1389 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i10’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1389:37: 1389 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i7’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1389:40: 1389 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i8’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1389:43: 1389 | integer i1,i2,i3,i4,i5,i6,i7,i8,i9,i10 | 1 Warning: Unused variable ‘i9’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1395:64: 1395 | integer adum1(0:n),adum2(0:n),kk,j,idum(maxr),same(maxr),k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1390:47: 1390 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n10’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1390:37: 1390 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n7’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1390:40: 1390 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n8’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1390:43: 1390 | integer n0,n1,n2,n3,n4,n5,n6,n7,n8,n9,n10 | 1 Warning: Unused variable ‘n9’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1384:38: 1384 | subroutine getring36(n,at,numnb,numctr,nbin,a0_in,cout,irout) | 1 Warning: Unused dummy argument ‘numctr’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1396:24: 1396 | real*8 w(n),av,sd | 1 Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1372:17: 1372 | integer ati,atj | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1372:21: 1372 | integer ati,atj | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1366:39: 1366 | subroutine hbonds(i,j,ci,cj,param,topo) | 1 Warning: Unused dummy argument ‘param’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1259:28: 1259 | subroutine gfnff_hbset0(n,at,xyz,topo,nhb1,nhb2,nxb,neigh,nlist,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1274:25: 1274 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1274:35: 1274 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1274:39: 1274 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘inh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1274:43: 1274 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘jnh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1274:32: 1274 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1259:63: 1259 | subroutine gfnff_hbset0(n,at,xyz,topo,nhb1,nhb2,nxb,neigh,nlist,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘nlist’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1213:41: 1213 | integer :: ii,jj,iTr,iTrA,iTrH,iTrB | 1 Warning: Unused variable ‘itrb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1212:22: 1212 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1133:34: 1133 | logical :: iTr_same, AH_diff, ldum(4) | 1 Warning: Unused variable ‘ah_diff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1124:41: 1124 | integer :: ii,jj,iTr,iTrA,iTrH,iTrB | 1 Warning: Unused variable ‘itrb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1133:43: 1133 | logical :: iTr_same, AH_diff, ldum(4) | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1126:20: 1126 | integer :: lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1130:28: 1130 | integer :: tot_count,t | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1035:34: 1035 | logical :: iTr_same, AH_diff, ldum(4) | 1 Warning: Unused variable ‘ah_diff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1035:43: 1035 | logical :: iTr_same, AH_diff, ldum(4) | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1027:20: 1027 | integer :: lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:947:27: 947 | subroutine bond_hbset0(n,at,xyz,npbc,bond_hbn,topo,neigh,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:947:70: 947 | subroutine bond_hbset0(n,at,xyz,npbc,bond_hbn,topo,neigh,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:960:40: 960 | integer i,j,k,nh,ix,iTri,iTrj,iTrH,iTrDum | 1 Warning: Unused variable ‘itrh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:947:36: 947 | subroutine bond_hbset0(n,at,xyz,npbc,bond_hbn,topo,neigh,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘npbc’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:965:22: 965 | real(wp) :: vec1, vec2 | 1 Warning: Unused variable ‘vec1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:965:28: 965 | real(wp) :: vec1, vec2 | 1 Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:875:26: 875 | subroutine bond_hbset(n,at,xyz,npbc,bond_hbn,bond_hbl,topo,neigh,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:891:18: 891 | real(wp) dum, rab | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:875:78: 875 | subroutine bond_hbset(n,at,xyz,npbc,bond_hbn,bond_hbl,topo,neigh,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘hbthr2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:889:25: 889 | integer i,j,k,nh,ia,ix,iTri,iTrj,iTrH,iTrDum | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:889:43: 889 | integer i,j,k,nh,ia,ix,iTri,iTrj,iTrH,iTrDum | 1 Warning: Unused variable ‘itrh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:875:35: 875 | subroutine bond_hbset(n,at,xyz,npbc,bond_hbn,bond_hbl,topo,neigh,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘npbc’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:763:27: 763 | subroutine gfnff_hbset(n,at,xyz,topo,neigh,nlist,hbthr1,hbthr2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:775:25: 775 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh, iTri,iTrj,iTrDum | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:775:35: 775 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh, iTri,iTrj,iTrDum | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:775:39: 775 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh, iTri,iTrj,iTrDum | 1 Warning: Unused variable ‘inh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:775:43: 775 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh, iTri,iTrj,iTrDum | 1 Warning: Unused variable ‘jnh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:775:32: 775 | integer i,j,k,nh,ia,ix,lin,ij,inh,jnh, iTri,iTrj,iTrDum | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:511:32: 511 | subroutine ringsatom(n,i,c,s,rings) | 1 Warning: Unused dummy argument ‘c’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:513:21: 513 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:513:53: 513 | integer n,i,k,l,c(10,20,n),s(20,n),rings,rings1 | 1 Warning: Unused variable ‘rings1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:482:27: 482 | integer jmin,j,jj,lin, numnb, iTr | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:472:51: 472 | subroutine nn_nearest_noM(ii,n,at,xyz,neigh,r,nn,param) | 1 Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:61:20: 61 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:25: 56 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:61:22: 61 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:59:67: 59 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘hc_crit’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:59:17: 59 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:60:73: 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | 1 Warning: Unused variable ‘idx’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:59:29: 59 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:47: 56 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘metal_iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:59:26: 59 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:59:79: 59 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin,ati,nb20i,nbdiff,hc_crit,nbmdiff,nnf,nni,nh,nm | 1 Warning: Unused variable ‘nnf’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:61:14: 61 | real*8 r,pi,a1,f,f1,phi,f2,rco,fat(86) | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:56:37: 56 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:2075:30: 2075 | subroutine pairsbond_pbc(n,nn,list,pair,tag) | ^ Warning: ‘pairsbond_pbc’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_ini2.f90: In function ‘__xtb_gfnff_ini2_MOD_gfnff_neigh’: ../src/gfnff/gfnff_ini2.f90:184:21: warning: ‘im’ may be used uninitialized [-Wmaybe-uninitialized] 184 | if(neigh%nbf(k,i,iTr).ne.im)then ! all neighbors that are not the metal im | ^ ../src/gfnff/gfnff_ini2.f90:60:25: note: ‘im’ was declared here 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ [207/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/coulomb/klopmanohno.f90:198:21: 198 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [208/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [209/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [210/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/gfn0.f90:792:22: 792 | integer :: iZp, iSh | 1 Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:792:17: 792 | integer :: iZp, iSh | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:791:33: 791 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:791:27: 791 | integer :: mShell, nPrim, lAng | 1 Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:793:27: 793 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:767:35: 767 | subroutine initCoulomb(self, nShell) | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] [211/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/xtb/repulsion.F90:186:41: 186 | real(wp) :: alpha, zeff, kExp, cutoff2 | 1 Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] [212/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [213/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [214/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [215/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lbfgs_anc/lbfgs.f90:161:25: 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) | 1 Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] ../src/lbfgs_anc/lbfgs.f90:117:32: 117 | integer :: thisiter, lastiter, mem | 1 Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/lbfgs.f90:67:40: 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [216/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [217/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [218/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [219/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/anc.f90:500:89: 20 | use xtb_mctc_blas | 2 ...... 500 | call dgemv('t',self%n3,self%nvar,1.0_wp,self%B,self%n3,array_form,1,0.0_wp,g_normal,1) | 1 Warning: Mismatch in PURE attribute between (1) and (2) ../src/type/anc.f90:461:15: 461 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/type/anc.f90:302:30: 302 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] [220/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/eeq_model.f90:1078:18: 1078 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1087:17: 1087 | real(wp) :: cf ! convergence factor | 1 Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1068:41: 1068 | real(wp),allocatable :: dAmatdL(:,:,:) | 1 Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:36: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1078:27: 1078 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1070:41: 1070 | real(wp),allocatable :: dXvecdL(:,:,:) | 1 Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1111:35: 1111 | real(wp) :: gborn, ghb, r3, erft | 1 Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:20: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1077:20: 1077 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1077:27: 1077 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1075:20: 1075 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1075:22: 1075 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:16: 1076 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:26: 1076 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1111:29: 1111 | real(wp) :: gborn, ghb, r3, erft | 1 Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1089:36: 1089 | integer :: rep_cn(3) | 1 Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:23: 1076 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:27: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:46: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1085:20: 1085 | integer :: wscAt | 1 Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:735:18: 735 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:36: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:735:27: 735 | real(wp) :: arg,tmp,dtmp | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:20: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:734:20: 734 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:734:27: 734 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:732:20: 732 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:732:22: 732 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:16: 733 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:26: 733 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:23: 733 | real(wp) :: r,rij(3),r2 | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:27: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:46: 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:742:20: 742 | integer :: wscAt | 1 Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:383:27: 383 | real(wp) :: gamij,gamij2 | 1 Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:381:20: 381 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:381:22: 381 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:17: 275 | integer :: dx,dy,dz,i,itr | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:20: 275 | integer :: dx,dy,dz,i,itr | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:23: 275 | integer :: dx,dy,dz,i,itr | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:277:19: 277 | real(wp) :: t(3),dtmp,stmp(3) | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:17: 245 | integer :: dx,dy,dz,itr | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:20: 245 | integer :: dx,dy,dz,itr | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:23: 245 | integer :: dx,dy,dz,itr | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:247:19: 247 | real(wp) :: t(3) | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:184:22: 184 | real(wp) :: gVec(3) | 1 Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:17: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:22: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:27: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:32: 183 | integer :: iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:96:44: 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) | 1 Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:34: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:39: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:44: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:49: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] [221/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [222/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/generate_wsc.f90:32:24: 32 | integer :: ii,jj,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [223/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfn_paramset.f90:60:7: 60 | use xtb_aoparam, only : kpair | 1 Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] ../src/gfn_paramset.f90:47:42: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:47:34: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:47:50: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:42: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:34: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:50: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:42: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:34: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:50: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] [224/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [225/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_eg.f90:2033:12: 2033 | A4=Amat | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:2034:12: 2034 | x4=x | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:1858:9: 1858 | A4=A | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:1859:9: 1859 | x4=x | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_eg.f90:1071:68: 1071 | write(*,'(10x,"No H-atom found in this bond ",i0,1x,i0)'), iat,jat | 1 Warning: Legacy Extension: Comma before i/o item list at (1) ../src/gfnff/gfnff_eg.f90:4285:27: 4285 | integer :: iat, jat, izp, jzp, img | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4285:32: 4285 | integer :: iat, jat, izp, jzp, img | 1 Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4175:27: 4175 | integer :: iat, jat, izp, jzp, img | 1 Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4175:32: 4175 | integer :: iat, jat, izp, jzp, img | 1 Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4140:42: 4140 | real(wp), allocatable :: dXvecdr(:,:,:) | 1 Warning: Unused variable ‘dxvecdr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4066:20: 4066 | real(wp) :: a(100) | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4063:20: 4063 | real(wp) :: cfCurr | 1 Warning: Unused variable ‘cfcurr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4065:43: 4065 | real(wp) :: lenR, minTmp, gr_diff,diffMin | 1 Warning: Unused variable ‘diffmin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4059:19: 4059 | real(wp) :: gPart, rPart | 1 Warning: Unused variable ‘gpart’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4065:35: 4065 | real(wp) :: lenR, minTmp, gr_diff,diffMin | 1 Warning: Unused variable ‘gr_diff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4074:16: 4074 | integer :: i,j,iter | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4065:26: 4065 | real(wp) :: lenR, minTmp, gr_diff,diffMin | 1 Warning: Unused variable ‘mintmp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4059:26: 4059 | real(wp) :: gPart, rPart | 1 Warning: Unused variable ‘rpart’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3525:38: 3525 | pure elemental function create_erfCN(k,r,r0) result(count) | 1 Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:3277:19: 3277 | integer :: linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 | 1 Warning: Unused variable ‘linij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3277:25: 3277 | integer :: linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 | 1 Warning: Unused variable ‘linik’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3277:31: 3277 | integer :: linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 | 1 Warning: Unused variable ‘linjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3264:62: 3264 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) | 1 Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:3264:67: 3264 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) | 1 Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:3152:40: 3152 | real*8 drax(3),drbx(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3155:15: 3155 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo | 1 Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3155:21: 3155 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo | 1 Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3159:13: 3159 | real*8 gqa,gqb,gqx | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3159:17: 3159 | real*8 gqa,gqb,gqx | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3159:21: 3159 | real*8 gqa,gqb,gqx | 1 Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3162:12: 3162 | integer i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3162:14: 3162 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3157:12: 3157 | real*8 qa,qb,qx | 1 Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3151:41: 3151 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 | 1 Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3151:46: 3151 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 | 1 Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2837:15: 2837 | integer D | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2841:17: 2841 | real*8 delr | 1 Warning: Unused variable ‘delr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2808:43: 2808 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2820:17: 2820 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2786:52: 2786 | & gdr,param,topo,neigh,sigma,exitRun, mcf_ehb) | 1 Warning: Unused dummy argument ‘exitrun’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2824:16: 2824 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2824:20: 2824 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2824:24: 2824 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2838:32: 2838 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2838:48: 2838 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR | 1 Warning: Unused variable ‘itrdum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2838:37: 2838 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR | 1 Warning: Unused variable ‘lina’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2831:21: 2831 | logical mask_nb,t_mask(20) | 1 Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2830:20: 2830 | real*8 outl_nb,outl_nb_tot | 1 Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2805:44: 2805 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2815:18: 2815 | real*8 ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2805:49: 2805 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2785:63: 2785 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& | 1 Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2785:68: 2785 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& | 1 Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2812:27: 2812 | real*8 phi,phi0,r0,t0,fc,tshift,bshift | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2804:15: 2804 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2804:18: 2804 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2804:21: 2804 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2507:18: 2507 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2503:43: 2503 | real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2512:17: 2512 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2516:16: 2516 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2516:20: 2516 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2516:24: 2516 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2536:17: 2536 | integer i,j,nbb,inb,iTr!,iTrDum | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2501:44: 2501 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2507:24: 2507 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2501:49: 2501 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2484:60: 2484 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) | 1 Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2484:65: 2484 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) | 1 Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2500:15: 2500 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2500:18: 2500 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2500:21: 2500 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2261:18: 2261 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2257:43: 2257 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2266:17: 2266 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2270:16: 2270 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2270:20: 2270 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2270:24: 2270 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2282:17: 2282 | integer i,j,inb,iTr!,iTrDum!,ij,lina | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2255:44: 2255 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2261:24: 2261 | real*8 denom,ratio,qhoutl,radab | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2255:49: 2255 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 | 1 Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2237:63: 2237 | subroutine abhgfnff_eg2new(n,A,B,H,iTrA,iTrB,nbb,at,xyz,q,sqrab, & | 1 Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2238:22: 2238 | & srab,energy,gdr, param,topo,neigh,sigma, mcf_ehb) | 1 Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2254:15: 2254 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2254:18: 2254 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2254:21: 2254 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2091:43: 2091 | real*8 drah(3),drbh(3),drab(3),drm(3) | 1 Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2097:17: 2097 | real*8 eabh | 1 Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2101:16: 2101 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2101:20: 2101 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2101:24: 2101 | real*8 gqa,gqb,gqh | 1 Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2105:15: 2105 | integer i,j!,iTrDum ! ij,lina | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2105:17: 2105 | integer i,j!,iTrDum ! ij,lina | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2094:27: 2094 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh | 1 Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2089:15: 2089 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2089:18: 2089 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2089:21: 2089 | real*8 xm,ym,zm | 1 Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1935:34: 1935 | real(wp),allocatable :: A (:,:), x_right(:) | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1932:25: 1932 | integer :: m,i,j,k,ii,ij | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1934:33: 1934 | real(wp) :: gammij,tsqrt2pi,r2,tmp | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1792:33: 1792 | real(wp) :: gammij,tsqrt2pi,r2,tmp | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:13: 1631 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:41: 1631 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1639:25: 1639 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1639:17: 1639 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1635:24: 1635 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:24: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:32: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:50: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:13: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1636:34: 1636 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:16: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:18: 1631 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1638:16: 1638 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1633:33: 1633 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1634:15: 1634 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1638:25: 1638 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1637:42: 1637 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:44: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1632:38: 1632 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1633:50: 1633 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1635:16: 1635 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:24: 1631 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:30: 1631 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:36: 1631 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1635:29: 1635 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1635:35: 1635 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1573:72: 1573 | subroutine egtors_nci_mul(i,j,k,l,vTrR,vTrB,vTrC,rn,phi,phi0,tshift,n,at,xyz,e,g) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:1584:13: 1584 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1584:44: 1584 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:20: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:35: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:50: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1592:25: 1592 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:48: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:27: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:42: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1592:17: 1592 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:40: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1588:24: 1588 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:24: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:32: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:50: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:13: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1589:34: 1589 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:16: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1584:21: 1584 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:16: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1586:33: 1586 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:15: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:25: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1590:42: 1590 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:44: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1585:38: 1585 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1586:50: 1586 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1586:19: 1586 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1586:28: 1586 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1589:19: 1589 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1588:16: 1588 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1584:27: 1584 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1592:35: 1592 | real*8 dampjl,damp2jl,valijklff | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1584:33: 1584 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1584:39: 1584 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa | 1 Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1588:29: 1588 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1588:35: 1588 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1443:13: 1443 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa | 1 Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1443:47: 1443 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1447:24: 1447 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:24: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:32: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:50: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:13: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1448:34: 1448 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:16: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1443:18: 1443 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa | 1 Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1445:33: 1445 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1446:15: 1446 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1450:28: 1450 | real*8 omegaPBC,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:44: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1444:38: 1444 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt | 1 Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1445:50: 1445 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1447:16: 1447 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1447:29: 1447 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1447:35: 1447 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1380:45: 1380 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1384:25: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:53: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1384:17: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:45: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1382:38: 1382 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1382:31: 1382 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1382:24: 1382 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1382:17: 1382 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1380:42: 1380 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:40: 1381 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:34: 1381 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1380:38: 1380 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:16: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1382:46: 1382 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:30: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:20: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:25: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:38: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1382:42: 1382 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:34: 1383 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1384:38: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:19: 1381 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1384:35: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:47: 1381 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:31: 1381 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:25: 1381 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1305:52: 1305 | subroutine egbend_nci_mul(j,i,k,vTrB,vTrC,c0,fc,n,at,xyz,e,g) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:1320:45: 1320 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:20: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:35: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:50: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1324:25: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:53: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:27: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:42: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1 Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1324:17: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:45: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1322:38: 1322 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1322:31: 1322 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1322:24: 1322 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1322:17: 1322 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1320:42: 1320 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:40: 1321 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:34: 1321 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1320:38: 1320 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:16: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1322:46: 1322 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:30: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:20: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:25: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:38: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1322:42: 1322 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:34: 1323 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1324:38: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1318:19: 1318 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1318:28: 1318 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp | 1 Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:19: 1321 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1324:35: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:47: 1321 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:31: 1321 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:25: 1321 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1235:45: 1235 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1239:25: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:53: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1239:17: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:45: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1237:38: 1237 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1237:31: 1237 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1237:24: 1237 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1237:17: 1237 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1235:42: 1235 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:40: 1236 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:34: 1236 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1235:38: 1235 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:16: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1237:46: 1237 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:30: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:20: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:25: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:38: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1237:42: 1237 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi | 1 Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:34: 1238 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1239:38: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:19: 1236 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1239:35: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:47: 1236 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:31: 1236 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:25: 1236 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) | 1 Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1168:21: 1168 | real(wp) :: cn_thr | 1 Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1173:17: 1173 | integer :: jA,jH | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1173:20: 1173 | integer :: jA,jH | 1 Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1171:18: 1171 | integer :: lin,linAH | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1171:24: 1171 | integer :: lin,linAH | 1 Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1053:27: 1053 | real(wp) :: rbh(3),r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1053:24: 1053 | real(wp) :: rbh(3),r2 | 1 Warning: Unused variable ‘rbh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:954:57: 954 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:975:15: 975 | integer j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:954:82: 954 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) | 1 Warning: Unused dummy argument ‘rab0’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:976:25: 976 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) | 1 Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:976:31: 976 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) | 1 Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:976:37: 976 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) | 1 Warning: Unused variable ‘rk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:184:46: 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 | 1 Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:182:34: 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:180:13: 180 | logical ex, require_update | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:178:14: 178 | integer hbA,hbB,nbk,nbnbk | 1 Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:178:18: 178 | integer hbA,hbB,nbk,nbnbk | 1 Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:175:73: 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | 1 Warning: Unused variable ‘inb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:179:14: 179 | integer lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:186:16: 186 | real*8 omega,rn,dr,g3tmp(3,3),g4tmp(3,4) | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:185:33: 185 | real*8 gammij,eesinf,etmp,phi,valijklff | 1 Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:182:21: 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) | 1 Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:147:40: 147 | real(wp),allocatable :: rec_tVec(:,:) | 1 Warning: Unused variable ‘rec_tvec’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:183:41: 183 | real*8 dx,dy,dz,yy,t4,t5,t6,alpha,t20 | 1 Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:182:51: 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) | 1 Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:184:53: 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 | 1 Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:182:55: 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) | 1 Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:185:43: 185 | real*8 gammij,eesinf,etmp,phi,valijklff | 1 Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:175:64: 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | 1 Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1365:21: 1365 | subroutine egbend_nci(j,i,k,c0,kijk,n,at,xyz,e,g,param) | ^ Warning: ‘egbend_nci’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:1619:21: 1619 | subroutine egtors_nci(i,j,k,l,rn,phi0,fc,n,at,xyz,e,g,param) | ^ Warning: ‘egtors_nci’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3525:0: 3525 | pure elemental function create_erfCN(k,r,r0) result(count) Warning: ‘create_erfcn’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3556:0: 3556 | pure elemental function create_expCN(k,r,r0) result(count) Warning: ‘create_expcn’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3567:0: 3567 | pure elemental function create_dexpCN(k,r,r0) result(count) Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90:3584:23: 3584 | subroutine ncoordNeighs(mol, neighs, neighlist, kcn, cfunc, dfunc, enscale, & | ^ Warning: ‘ncoordneighs’ defined but not used [-Wunused-function] ../src/gfnff/gfnff_eg.f90: In function ‘__xtb_gfnff_eg_MOD_gfnff_eg._omp_fn.10’: ../src/gfnff/gfnff_eg.f90:805:22: warning: ‘atnb’ may be used uninitialized [-Wmaybe-uninitialized] 805 | & .and.nbnbk.gt.1) then | ^ ../src/gfnff/gfnff_eg.f90:175:69: note: ‘atnb’ was declared here 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ [226/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [227/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl.f90.o -c ../src/readl.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/readl.f90:121:5: 121 | 61 continue | 1 Warning: Label 61 at (1) defined but not used [-Wunused-label] [228/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/restart.f90:203:32: 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:182:27: 182 | subroutine writeRestart(env,wfx,fname,gfn_method) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:107:19: 107 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/restart.f90:33:41: 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:47:19: 47 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [229/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/rmrottr.f90:97:25: 97 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:26: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:41: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:46: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:31: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:51: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:36: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] [230/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/rmsd.f90:64:32: 64 | character*80 atmp1,atmp2,atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/rmsd.f90:68:17: 68 | integer n,idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [231/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/scanparam.f90:121:35: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [232/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_setparam.f90.o -c ../src/setparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/setparam.f90:210:26: 210 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] [233/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/freq/io.f90:81:30: 81 | character(len=5) :: adum | 1 Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] [234/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms | 1 Warning: Label 777 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2650:3: 2650 | 444 Continue | 1 Warning: Label 444 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2502:3: 2502 | 20 Continue | 1 Warning: Label 20 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2279:3: 2279 | 10 Continue | 1 Warning: Label 10 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:2282:2: 2282 | 5 Continue | 1 Warning: Label 5 at (1) defined but not used [-Wunused-label] ../src/model_hessian.f90:1817:17: 1817 | real(wp) :: es,expterm,erfterm | 1 Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1790:45: 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES | 1 Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1818:19: 1818 | real(wp) :: htmp,rxr(3,3) | 1 Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1812:22: 1812 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1816:21: 1816 | real(wp) :: lambda | 1 Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1819:21: 1819 | real(wp) :: rcovij,rr | 1 Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1819:24: 1819 | real(wp) :: rcovij,rr | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1832:34: 1832 | real(wp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1815:27: 1815 | real(wp) :: arg,arg2,tmp,dtmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1589:21: 1589 | real(wp) :: rij(3),rij1,brij(3,2) | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1590:21: 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) | 1 Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1591:21: 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1325:19: 1325 | real(wp) :: beta,tij,tau | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1194:19: 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1193:35: 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 | 1 Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:979:20: 979 | real(wp) :: alpha | 1 Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:593:19: 593 | real(wp) :: beta,tij,tau | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:19: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:24: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:29: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:34: 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:469:30: 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij | 1 Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:470:30: 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk | 1 Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:471:30: 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl | 1 Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:473:19: 473 | real(wp) :: beta,tij,tau | 1 Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:472:35: 472 | real(wp) :: cosfi2,cosfi3,cosfi4 | 1 Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:264:20: 264 | real(wp) :: alpha | 1 Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:3155:38: 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) | 1 Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] ../src/model_hessian.f90:2133:21: 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & | 1 Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2133:27: 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2134:24: 2134 | & vdw(3,3), dr(3) | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2135:18: 2135 | integer kxyz, lxyz | 1 Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2135:24: 2135 | integer kxyz, lxyz | 1 Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] In function ‘__xtb_modelhessian_MOD_mh_swart_torsion’, inlined from ‘__xtb_modelhessian_MOD_mh_swart’ at ../src/model_hessian.f90:133:74: ../src/model_hessian.f90:494:19: warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] 494 | if (ij.le.kl) cycle torsion_lAt | ^ ../src/model_hessian.f90: In function ‘__xtb_modelhessian_MOD_mh_swart’: ../src/model_hessian.f90:464:34: note: ‘kl’ was declared here 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ [235/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/solv/cpx.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:86: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:58: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:86:46: 86 | type(error_type), allocatable :: error | 1 Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] ../src/solv/cpx.F90:77:76: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:64: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:35: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:47: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:66: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:77:99: 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) | 1 Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/solv/cpx.F90:62:46: 62 | type(error_type), allocatable :: error | 1 Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] ../src/solv/cpx.F90:55:31: 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/solv/cpx.F90:55:45: 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] [236/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/cube.f90:223:40: 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/cube.f90:38:41: 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) | 1 Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] ../src/cube.f90:63:23: 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/cube.f90:62:18: 62 | real*8 thr,thr3,intcut,intcut2,boff | 1 Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] ../src/cube.f90:64:55: 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/cube.f90:63:30: 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/cube.f90:64:53: 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod | 1 Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] [237/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [238/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lidep.f90.o -c ../src/lidep.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lidep.f90:520:49: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:520:27: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:534:15: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/lidep.f90:536:44: 536 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] ../src/lidep.f90:520:45: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:534:45: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/lidep.f90:536:35: 536 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:17: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:35: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:42: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/lidep.f90:520:53: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:473:48: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:473:26: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:491:36: 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) | 1 Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:15: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/lidep.f90:489:44: 489 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] ../src/lidep.f90:473:44: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:487:45: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/lidep.f90:489:35: 489 | integer, allocatable :: iwork(:),ifail(:) | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:17: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:35: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:42: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/lidep.f90:491:46: 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) | 1 Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] ../src/lidep.f90:473:52: 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:433:20: 433 | integer :: i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lidep.f90:433:22: 433 | integer :: i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/lidep.f90:423:31: 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) | 1 Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:364:24: 364 | integer :: i,j,imax | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/lidep.f90:364:19: 364 | integer :: i,j,imax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/lidep.f90:173:16: 173 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/lidep.f90:177:34: 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1 Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] ../src/lidep.f90:177:42: 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1 Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:19: 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:25: 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:27: 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] [239/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lopt.f90:235:9: 235 | 200 continue | 1 Warning: Label 200 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:225:12: 225 | 110 ij=ij+1 | 1 Warning: Label 110 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:215:20: 215 | 90 jl=jl+l | 1 Warning: Label 90 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:202:20: 202 | 70 jl=jl+l | 1 Warning: Label 70 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:161:17: 161 | 40 continue | 1 Warning: Label 40 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:139:17: 139 | 30 b=b+aqu*aux1**2-aux2**2 | 1 Warning: Label 30 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:102:8: 102 | 22 continue | 1 Warning: Label 22 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:100:11: 100 | 21 opn=opn+op(i,k)**2 | 1 Warning: Label 21 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:85:11: 85 | 20 d(i,i)=a1 | 1 Warning: Label 20 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:83:14: 83 | 10 d(j,i)=a0-accr*i+accr*i*j | 1 Warning: Label 10 at (1) defined but not used [-Wunused-label] ../src/lopt.f90:39:18: 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] [240/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/printout.f90:74:19: 74 | real(wp) :: dum5 | 1 Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] ../src/printout.f90:72:15: 72 | integer :: i,l,err | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/printout.f90:59:32: 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/printout.f90:59:51: 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) | 1 Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] ../src/printout.f90:38:43: 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [241/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/esp.f:404:17: 404 | integer i,j,k,nbin,bin(10) | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/esp.f:316:17: 316 | dimension d(3),dd(84),ddd(35) | 1 Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/esp.f:258:46: 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/esp.f:256:21: 256 | integer i,j,k,l,iprimcount,jprimcount | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/esp.f:257:45: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/esp.f:257:48: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/esp.f:257:40: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/esp.f:257:42: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/esp.f:257:51: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/esp.f:257:54: 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/esp.f:196:45: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/esp.f:196:37: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/esp.f:196:41: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] ../src/esp.f:180:41: 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, | 1 Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] ../src/esp.f:194:21: 194 | integer i,j,k,l,iprimcount,jprimcount,ppp | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/esp.f:195:45: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/esp.f:195:48: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/esp.f:195:40: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/esp.f:195:42: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/esp.f:195:51: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/esp.f:195:54: 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/esp.f:196:33: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/esp.f:197:25: 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] [242/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qpot.f90.o -c ../src/qpot.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/qpot.f90:202:48: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/qpot.f90:200:13: 200 | logical da | 1 Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:27: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:18: 201 | integer iat,i,j,k,nn,ni | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:26: 201 | integer iat,i,j,k,nn,ni | 1 Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:23: 201 | integer iat,i,j,k,nn,ni | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:45: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:33: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:30: 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 | 1 Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] ../src/qpot.f90:136:18: 136 | integer i,j,k,l,n | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/qpot.f90:28:26: 28 | character(80) fname,a80 | 1 Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] ../src/qpot.f90:26:33: 26 | integer i,j,k,nread,at(natoms) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/qpot.f90:29:13: 29 | logical ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/qpot.f90:28:22: 28 | character(80) fname,a80 | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/qpot.f90:18:29: 18 | subroutine qpotini(natoms,iat,xyz) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] ../src/qpot.f90:26:22: 26 | integer i,j,k,nread,at(natoms) | 1 Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/qpot.f90:27:26: 27 | real(wp) xyzf(3,natoms),rij(3) | 1 Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] ../src/qpot.f90:57:17: 57 | integer n,nn,j,nat,k,nfix | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/qpot.f90:57:23: 57 | integer n,nn,j,nat,k,nfix | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/qpot.f90:88:30: 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] [243/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/readin.f90:337:31: 337 | subroutine readlog(fname,nat,at,xyz,nstruc) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/readin.f90:348:26: 348 | real(wp) :: floats(3),f | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/readin.f90:350:18: 350 | integer :: j,k,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/readin.f90:350:31: 350 | integer :: j,k,cs,cf,ncheck | 1 Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] ../src/readin.f90:292:21: 292 | integer :: i,j,k,l,err | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] [244/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/io/reader/orca.f90:50:41: 50 | integer :: error, ndim, ii, jj, jbatch, iline | 1 Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] ../src/io/reader/orca.f90:38:47: 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [245/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [246/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [247/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [248/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [249/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/ptb/calculator.F90:185:45: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:186:17: 186 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/ptb/calculator.F90:186:27: 186 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/ptb/calculator.F90:186:41: 186 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/ptb/calculator.F90:185:40: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:185:57: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:185:66: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:185:30: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:186:34: 186 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/ptb/calculator.F90:110:57: 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1 Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:124:22: 124 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:125:24: 125 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:122:47: 122 | character(len=:), allocatable :: filename | 1 Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:123:20: 123 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:110:41: 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1 Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] [250/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/main/json.F90:591:28: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:45: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:12: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:17: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:36: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:22: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:72:17: 72 | (ijson, mol, wfx, xbas, sccres, freqres) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:72:28: 72 | (ijson, mol, wfx, xbas, sccres, freqres) | 1 Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:140:35: 140 | subroutine write_json_ptb_footer(ijson) | ^ Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] ../src/main/json.F90:187:34: 187 | subroutine write_json_bondorder(ijson, mol, wfn) | ^ Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] ../src/main/json.F90:258:41: 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) | ^ Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] [251/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/embedding.f90:269:17: 269 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/embedding.f90:66:30: 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [252/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] [253/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/metadynamic.f90:195:41: 195 | subroutine set_metadynamic(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:113:39: 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:113:43: 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:91:46: 91 | subroutine load_metadynamic(metavar,nat,at,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:21:37: 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:36:18: 36 | integer :: i,j,k,iref,iat | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/metadynamic.f90:36:20: 36 | integer :: i,j,k,iref,iat | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/metadynamic.f90: In function ‘__xtb_metadynamic_MOD_load_rmsdbias’: ../src/metadynamic.f90:141:46: warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] 141 | open(unit, file=metavar%fname, iostat=stat) | ^ ../src/metadynamic.f90:126:40: note: ‘unit’ declared here 126 | integer :: ii, nn, mm, cc, stat, unit | ^ [254/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/read_gfn_param.f90:30:44: 30 | (env, iunit,globpar,xtbData,initialize) | 1 Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] [255/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/scc_core.f90:801:8: 801 | H4 = H | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/scc_core.f90:802:8: 802 | S4 = S | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/scc_core.f90:1462:23: 1462 | real(wp) ntot,fracz | 1 Warning: Unused variable ‘fracz’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1450:59: 1450 | subroutine setzshell(xtbData,n,at,nshell,z,zsh,e,gfn_method) | 1 Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1463:41: 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1463:14: 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1463:36: 1463 | integer i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1416:59: 1416 | subroutine iniqshell(xtbData,n,at,z,nshell,q,qsh,gfn_method) | 1 Warning: Unused dummy argument ‘gfn_method’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1427:45: 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘iver’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1427:18: 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1427:40: 1427 | integer :: i,j,k,m,l,ll(0:3),iat,lll,iver | 1 Warning: Unused variable ‘lll’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1397:17: 1397 | integer i,j,ii,jj,js,mmm(20) | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1355:23: 1355 | integer i,j,ii,jj,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1349:19: 1349 | subroutine mpopsh(n,nao,nshell,ao2sh,S,P,qsh) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1323:23: 1323 | integer i,j,ii,jj,ij,is,js,mmm(20) | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1293:19: 1293 | subroutine mpopao(n,nao,S,P,qao) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1274:23: 1274 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1274:26: 1274 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1274:29: 1274 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:23: 1245 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:26: 1245 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:29: 1245 | integer i,j,ii,jj,ij,is,js | 1 Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1194:44: 1194 | subroutine get_unrestricted_wiberg(n,ndim,at,xyz,Pa,Pb,S,wb,fila2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:1159:31: 1159 | subroutine get_wiberg(n,ndim,at,xyz,P,S,wb,fila2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:970:31: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:34: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:24: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:28: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:26: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:874:36: 874 | subroutine solve(full,ndim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:886:12: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:42: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:14: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:46: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:39: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:20: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:23: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:14: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:17: 889 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:772:37: 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:787:35: 787 | real(wp),allocatable :: aux (:) | 1 Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:12: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:772:33: 772 | subroutine solve4(full,ndim,ihomo,acc,H,S,X,P,e,fail) | 1 Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:785:42: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:14: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:46: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:39: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1 Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:20: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:23: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:14: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:17: 788 | real(wp) w0,w1,t0,t1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:729:31: 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:704:21: 704 | real(wp) :: rab,k1,rr,r,rf1,rf2,dx,dy,dz,a | 1 Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:655:28: 655 | pure subroutine electro(n,at,nbf,nshell,ies,H0,P,dq,dqsh,es,scc) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:668:18: 668 | real(wp) :: ehb ! not used | 1 Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:671:18: 671 | real(wp) :: h,t | 1 Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:22: 368 | real(wp) :: eh1,dum,tgb | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:18: 368 | real(wp) :: eh1,dum,tgb | 1 Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:19: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:366:21: 366 | integer :: ishell,jshell | 1 Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:24: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:366:28: 366 | integer :: ishell,jshell | 1 Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:29: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:31: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:33: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:241:23: 241 | & minpr,pr, & | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:231:33: 231 | & q,dipm,qp,qq,qlmom,qsh,zsh, & | 1 Warning: Unused dummy argument ‘qlmom’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:367:17: 367 | real(wp) :: t8,t9 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:367:20: 367 | real(wp) :: t8,t9 | 1 Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:26: 368 | real(wp) :: eh1,dum,tgb | 1 Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:239:35: 239 | & H0,H,S,dpint,qpint,X,P,ies, & | 1 Warning: Unused dummy argument ‘x’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:229:26: 229 | subroutine scc(env,xtbData,solver,n,nel,nopen,ndim,ndp,nqp,nmat,nshell, & | 1 Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:151:61: 151 | H,S,dpint,qpint,vs,vd,vq,aoat2,ao2sh) | 1 Warning: Unused dummy argument ‘ao2sh’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:150:32: 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:176:21: 176 | integer :: ishell,jshell | 1 Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:176:28: 176 | integer :: ishell,jshell | 1 Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:175:23: 175 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:150:44: 150 | subroutine addAnisotropicH1(n,at,ndim,nshell,nmat,ndp,nqp,matlist,mdlst,mqlst,& | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:177:25: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:177:28: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1 Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:177:32: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1 Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:111:32: 111 | & H0, S, shellShift, aoat2, ao2sh) | 1 Warning: Unused dummy argument ‘aoat2’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:110:33: 110 | subroutine buildIsotropicH1(n, at, ndim, nshell, nmat, matlist, H, & | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:129:18: 129 | real(wp) :: dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:17: 128 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:20: 128 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:23: 128 | integer :: ii,jj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:21: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:24: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1 Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:28: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1 Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:729:24: 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] [256/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_qm.f90:22:26: 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] [257/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/grad_core.f90:33:41: 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) | 1 Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] ../src/grad_core.f90:47:35: 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:47:39: 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:47:43: 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:42: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:46: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:54: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:34: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] ../src/grad_core.f90:48:50: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1 Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] [258/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:61: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:35: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:43: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:613:14: 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:613:17: 613 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:14: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:38: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:41: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:35: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:44: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:18: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:29: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:20: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:47: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:50: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:617:32: 617 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:566:16: 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:566:21: 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:614:47: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:57: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:48: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:18: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:21: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:37: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:44: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:614:25: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:614:34: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:614:43: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:615:30: 615 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:57: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:53: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:48: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:15: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:616:22: 616 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:31: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:37: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:43: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:27: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:30: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:33: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:36: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:16: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:21: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:611:26: 611 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:612:24: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:49: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:61: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:35: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:43: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:413:14: 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:413:17: 413 | real(wp) f1,f2,point(3),tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:53: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:14: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:38: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:41: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:35: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:44: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:18: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:29: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:20: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:47: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:50: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:417:32: 417 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:368:75: 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:368:80: 368 | subroutine build_dSDQH0(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:414:47: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:57: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:48: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:18: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:21: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:37: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:44: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:414:25: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:414:34: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:414:43: 414 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:415:30: 415 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:57: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:53: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:48: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:15: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:416:22: 416 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:31: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:37: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:43: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:27: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:30: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:33: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:36: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:16: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:21: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:411:26: 411 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:412:24: 412 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:49: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:52: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:190:19: 190 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:14: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:17: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:20: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:43: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:189:27: 189 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:189:30: 189 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:14: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:38: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:41: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:35: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:44: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:18: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:29: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:20: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:47: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:50: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:184:32: 184 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:146:50: 146 | subroutine build_SDQH0(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:190:27: 190 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:18: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:21: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:34: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:30: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:25: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:15: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:36: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:42: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:27: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:30: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:33: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:36: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:41: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:26: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:31: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:24: 187 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90: In function ‘__xtb_xtb_hamiltonian_MOD_build_dsdqh0_noreset._omp_fn.0’: ../src/xtb/hamiltonian.f90:712:64: warning: ‘stmp’ may be used uninitialized [-Wmaybe-uninitialized] 712 | g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp | ^ ../src/xtb/hamiltonian.f90:614:16: note: ‘stmp’ was declared here 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ [259/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_ini.f90:470:25: 470 | rabd(j, i) = param%rad(mol%at(i)) + param%rad(mol%at(j)) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/gfnff/gfnff_ini.f90:60:33: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:29: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:113:29: 113 | character(len=255) atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:25: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:85:45: 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:57:37: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:72:39: 72 | real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta | 1 Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:85:40: 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:37: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:17: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:21: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:85:19: 85 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known | 1 Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:63:29: 63 | integer iTr, iTr2, iTri,iTrj,iTrk,iTrDum,iTrlDum,iTrl,iTrtmp | 1 Warning: Unused variable ‘itri’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:77: 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:69: 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:57:25: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:57:22: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:57:29: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:48: 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:52: 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:71:26: 71 | real(wp) r0,ff,omega,omegaPBC,f1,f2,phi,valijklff,ringf,fcn | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:78:24: 78 | real(wp) fkl,qreps,fbsmall,bohr | 1 Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:44: 55 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:84:60: 84 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success | 1 Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:77:21: 77 | real(wp) xx(20) | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90: In function ‘__xtb_gfnff_ini_MOD_gfnff_ini’: ../src/gfnff/gfnff_ini.f90:617:41: warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized] 617 | dum2=topo%qfrag(ifrag) ! save | ^ ../src/gfnff/gfnff_ini.f90:59:51: note: ‘ifrag’ was declared here 59 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag | ^ [260/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_setup.f90:52:26: 52 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [261/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/hamiltonian_gpu.f90:1191:20: 1191 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:1090:20: 1090 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:62: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:49: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:61: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:35: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:43: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:816:14: 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:816:17: 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:53: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:14: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:38: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:41: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:35: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:44: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:29: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:20: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:47: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:50: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:820:32: 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:771:79: 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:771:84: 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:817:47: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:57: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:48: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:18: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:21: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:37: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:44: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:817:25: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:817:34: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:817:43: 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:818:30: 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:57: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:53: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:48: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:15: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:819:22: 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:31: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:37: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:43: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:27: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:30: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:33: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:36: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:816:26: 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:16: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:21: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:814:26: 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:815:24: 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:238:25: 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:241:19: 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:242:65: 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax | 1 Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:237:18: 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:199:59: 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & | 1 Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:199:54: 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:241:27: 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:238:16: 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:90:51: 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) | 1 Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian_gpu.f90:103:30: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:101:20: 101 | real(wp) :: gama,kab | 1 Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:33: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:101:24: 101 | real(wp) :: gama,kab | 1 Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:26: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:19: 103 | real(wp) :: rab2,rab(3),est,gm | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:1065:19: 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [262/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu | 1 Warning: Label 99 at (1) defined but not used [-Wunused-label] ../src/shake_module.f90:168:13: 168 | real(wp) r, dev,dist,denom | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:163:18: 163 | real(wp) vel(3) | 1 Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:161:20: 161 | real(wp) virsh(3),tstep | 1 Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:50:19: 50 | integer :: nbond | 1 Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] ../src/shake_module.f90: In function ‘__xtb_shake_MOD_init_shake’: ../src/shake_module.f90:89:15: warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] 89 | if(at(jmin).eq.1) then | ^ ../src/shake_module.f90:53:30: note: ‘jmin’ was declared here 53 | integer :: iat,jat,i,j,jmin | ^ [263/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/shiftlp.f90:19:23: 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/shiftlp.f90: In function ‘shiftlp_’: ../src/shiftlp.f90:64:11: warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] 64 | ex=xsave | ^ ../src/shiftlp.f90:25:49: note: ‘xsave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ ../src/shiftlp.f90:65:11: warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] 65 | ey=ysave | ^ ../src/shiftlp.f90:25:55: note: ‘ysave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ ../src/shiftlp.f90:66:11: warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] 66 | ez=zsave | ^ ../src/shiftlp.f90:25:61: note: ‘zsave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ [264/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_single.f90.o -c ../src/single.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/single.f90:43:50: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/single.f90:43:16: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/single.f90:43:46: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] ../src/single.f90:43:24: 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/single.f90:48:24: 48 | type(tb_pcem) :: pcem | 1 Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] [265/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [266/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/basisset.f90:322:12: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:322:14: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:322:16: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:322:18: 322 | integer i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:40:19: 40 | integer :: elem,valao | 1 Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:41:16: 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:34: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:37: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:41:78: 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:47: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:41:82: 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn | 1 Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:61: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:44: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:58: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:42:52: 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] ../src/xtb/basisset.f90:407:25: 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) | ^ Warning: ‘set_s_function’ defined but not used [-Wunused-function] ../src/xtb/basisset.f90:450:25: 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) | ^ Warning: ‘set_p_function’ defined but not used [-Wunused-function] [267/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [268/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline3.f90.o -c ../src/spline3.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/spline3.f90:151:27: 151 | integer ( kind = 4 ) info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] [269/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/splitparam.f90:94:25: 94 | subroutine cmafrag(nat,at,xyz,r1,r2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/splitparam.f90:67:18: 67 | real(wp) :: r,f,rco | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/splitparam.f90:66:20: 66 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [270/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/peeq_module.f90:1516:27: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:61: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:35: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:16: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1516:18: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1517:14: 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1517:17: 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:53: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1522:72: 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz | 1 Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1522:28: 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz | 1 Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:38: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:41: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:35: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:44: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:18: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:57: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:29: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:20: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:47: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:50: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1521:32: 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1475:21: 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:1518:47: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:57: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:48: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:21: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:18: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:21: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:37: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:44: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1518:25: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1518:34: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1518:43: 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:30: 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:57: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:53: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:48: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:15: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:22: 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:31: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:37: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:43: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:27: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:30: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:33: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:36: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1516:16: 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:16: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:21: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1514:26: 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:24: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:17: 1535 | integer :: tx,ty,tz | 1 Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:20: 1535 | integer :: tx,ty,tz | 1 Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:23: 1535 | integer :: tx,ty,tz | 1 Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:27: 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:61: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:35: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:16: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:18: 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1283:14: 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1283:17: 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:53: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1288:72: 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz | 1 Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:38: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:41: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:35: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:44: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:18: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:57: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:29: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:20: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:47: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:50: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1287:32: 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1240:21: 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:1284:47: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:57: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:48: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:21: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:18: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:21: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:37: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:44: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1284:25: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1284:34: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1284:43: 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | 1 Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:30: 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) | 1 Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:57: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:53: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:48: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:15: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:22: 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) | 1 Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:31: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:37: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:43: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:27: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:30: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:33: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:36: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:16: 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:16: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:21: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1280:26: 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:24: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:47: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1086:45: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1086:19: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:14: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:17: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:20: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:38: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1084:27: 1084 | real(wp) ri(3),rj(3),f1,f2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1084:30: 1084 | real(wp) ri(3),rj(3),f1,f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1092:14: 1092 | integer kat | 1 Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:38: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:41: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:35: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:44: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:18: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:29: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:20: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:47: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:50: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:32: 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1043:71: 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:1086:55: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1086:27: 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:18: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:21: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:34: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:30: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:25: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:15: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1087:22: 1087 | real(wp) sstmp(6,6) !TESTST | 1 Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:36: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:42: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:27: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:30: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:33: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:36: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:16: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:21: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:26: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:31: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:24: 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:47: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:894:45: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:894:19: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:14: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:17: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:20: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:38: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:892:32: 892 | real(wp) ri(3),rj(3),t(3),f1,f2 | 1 Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:892:35: 892 | real(wp) ri(3),rj(3),t(3),f1,f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:38: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:41: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:35: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:44: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:18: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:29: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:20: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:47: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:50: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:32: 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:849:71: 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & | 1 Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:894:55: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:894:27: 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) | 1 Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:18: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:21: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:34: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:30: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:25: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1 Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:15: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:895:22: 895 | real(wp) sstmp(6,6) !TESTST | 1 Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:36: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:42: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:27: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:30: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:33: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:36: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:16: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:21: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:26: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:31: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1 Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:24: 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:17: 733 | integer :: i,j,k,wsAt | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:19: 733 | integer :: i,j,k,wsAt | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:740:19: 740 | real(wp) :: r2,r,dr,rab | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:740:17: 740 | real(wp) :: r2,r,dr,rab | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:24: 733 | integer :: i,j,k,wsAt | 1 Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:664:26: 664 | real(wp) :: ri(3),dr(3) | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:663:17: 663 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:663:21: 663 | integer :: iat,jat,ati,atj | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:662:19: 662 | integer :: i,j,k,lin | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:662:23: 662 | integer :: i,j,k,lin | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:664:20: 664 | real(wp) :: ri(3),dr(3) | 1 Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:27: 674 | integer :: latrep(3),tx,ty,tz,itr | 1 Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:30: 674 | integer :: latrep(3),tx,ty,tz,itr | 1 Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:33: 674 | integer :: latrep(3),tx,ty,tz,itr | 1 Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:43: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:198:51: 198 | real(wp),allocatable,dimension(:) :: aux | 1 Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:165:19: 165 | real(wp) :: den2 | 1 Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:166:19: 166 | real(wp) :: den4 | 1 Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:160:51: 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn | 1 Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:138:18: 138 | real(wp) :: dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:195:52: 195 | real(wp),allocatable,dimension(:) :: ev_s | 1 Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:140:16: 140 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:158:52: 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 | 1 Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:48:57: 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) | 1 Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] ../src/peeq_module.f90:161:51: 161 | real(wp), dimension(2) :: hbpi | 1 Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:162:51: 162 | real(wp), dimension(2) :: hbpj | 1 Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:171:18: 171 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:131:16: 131 | integer :: il,jl | 1 Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:196:52: 196 | integer :: info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:19: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:131:19: 131 | integer :: il,jl | 1 Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:167:19: 167 | real(wp) :: ken2 | 1 Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:168:19: 168 | real(wp) :: ken4 | 1 Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:46: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:159:50: 159 | real(wp) , allocatable, dimension(:) :: lcn | 1 Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:197:53: 197 | integer :: lwork | 1 Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:27: 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:170:17: 170 | integer :: nh | 1 Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:169:18: 169 | integer :: nhb | 1 Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:157:51: 157 | real(wp) , allocatable, dimension(:) :: rab0 | 1 Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:121:23: 121 | integer :: rep_cn(3) | 1 Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:194:52: 194 | real(wp),allocatable,dimension(:,:) :: Stmp | 1 Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:199:22: 199 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] [271/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/main/geometry.f90:131:16: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:132:18: 132 | integer :: iat,jat | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:133:19: 133 | integer :: imax,imin | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:133:24: 133 | integer :: imax,imin | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:18: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:132:22: 132 | integer :: iat,jat | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:20: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:22: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:131:24: 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:149:25: 149 | real(wp) :: moments(3) | 1 Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:323:18: 323 | integer :: imax,imin | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:323:23: 323 | integer :: imax,imin | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:462:29: 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/geometry.f90:290:18: 290 | integer :: imax,imin | 1 Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:290:23: 290 | integer :: imax,imin | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:419:27: 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [272/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/docking/param.f90:1016:41: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:997:20: 997 | integer :: iat, i, j | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:997:26: 997 | integer :: iat, i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:971:37: 971 | real(wp) :: r, tr, xi(3), cntmp | 1 Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:971:19: 971 | real(wp) :: r, tr, xi(3), cntmp | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:899:29: 899 | & lmo1, lmo2, rlmo1, rlmo2) | 1 Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:899:35: 899 | & lmo1, lmo2, rlmo1, rlmo2) | 1 Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:710:18: 710 | integer :: i, j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:577:18: 577 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:564:18: 564 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:327:59: 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) | 1 Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:327:63: 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) | 1 Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] [273/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/axis_trafo.f90:401:5: 401 | 80 evec(j,1)=-evec(j,1) | 1 Warning: Label 80 at (1) defined but not used [-Wunused-label] ../src/axis_trafo.f90:337:34: 337 | subroutine axis3(mode,numat,nat,coord,coordout,eig) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:238:30: 238 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:152:27: 152 | real(wp) :: xsum,eps,ams | 1 Warning: Unused variable ‘ams’ declared at (1) [-Wunused-variable] ../src/axis_trafo.f90:152:23: 152 | real(wp) :: xsum,eps,ams | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../src/axis_trafo.f90:152:19: 152 | real(wp) :: xsum,eps,ams | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/axis_trafo.f90:21:27: 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] [274/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/geosum.f90:34:22: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:16: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/geosum.f90:33:28: 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/geosum.f90:35:26: 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:26: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/geosum.f90:33:34: 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:13: 34 | integer nm,ij,m,iat,jat, nsel | 1 Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:20: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:24: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:28: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] [275/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/intmodes.f90:897:26: 897 | pure subroutine cma(nat,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:275:18: 275 | integer :: i,j,k,m,nm,ntot,mm | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:275:33: 275 | integer :: i,j,k,m,nm,ntot,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:264:33: 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1 Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:264:40: 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:276:16: 276 | real(wp) :: r,sum3(3),one | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:106:21: 106 | subroutine bzmat(n,at,xyzin,bmat) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:117:23: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:117:29: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:117:26: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:37:28: 37 | integer k,j,kl,l,lend,n36 | 1 Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:36:16: 36 | real(wp) norm | 1 Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] [276/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constr.f90.o -c ../src/constr.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/constr.f90:174:13: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/constr.f90:174:60: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 | 1 Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] ../src/constr.f90:173:66: 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d | 1 Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] ../src/constr.f90:495:42: 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1 Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/constr.f90:495:47: 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1 Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:500:52: 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] ../src/constr.f90:820:15: 820 | & rab,rbc,thab,thbc,valijk,& | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/constr.f90:820:19: 820 | & rab,rbc,thab,thbc,valijk,& | 1 Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:821:31: 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:26: 87 | real(wp) phi,valijkl,a1,a2 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:29: 87 | real(wp) phi,valijkl,a1,a2 | 1 Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:23: 87 | real(wp) phi,valijkl,a1,a2 | 1 Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] ../src/constr.f90:575:42: 575 | & sinphi,cosphi,onenner,thab,thbc,& | 1 Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/constr.f90:575:47: 575 | & sinphi,cosphi,onenner,thab,thbc,& | 1 Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:580:52: 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] ../src/constr.f90:1000:27: 1000 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/constr.f90:1000:32: 1000 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] ../src/constr.f90:1032:27: 1032 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/constr.f90:1032:32: 1032 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] ../src/constr.f90: In function ‘banglpbc_’: ../src/constr.f90:1198:80: warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk | ^ ../src/constr.f90:1184:16: note: ‘d2ij’ was declared here 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ ../src/constr.f90:1198:80: warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk | ^ ../src/constr.f90:1184:26: note: ‘d2ik’ was declared here 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ ../src/constr.f90:1198:80: warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk | ^ ../src/constr.f90:1184:21: note: ‘d2jk’ was declared here 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ [277/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hessian.F90.o -c ../src/hessian.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/hessian.F90:574:43: 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/hessian.F90:574:45: 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/hessian.F90:548:11: 548 | & env,mol,hbias) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:574:19: 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/hessian.F90:574:21: 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/hessian.F90:574:23: 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/hessian.F90:82:24: 82 | type(TRestart) :: chk | 1 Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] ../src/hessian.F90:86:43: 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) | 1 Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:46: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:42: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] ../src/hessian.F90:85:19: 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] ../src/hessian.F90:73:20: 73 | real(wp) :: ebias | 1 Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] ../src/hessian.F90:72:18: 72 | real(wp) :: eel | 1 Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] ../src/hessian.F90:120:17: 120 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:15: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:33:28: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:118:16: 118 | logical :: ex,rd | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/hessian.F90:121:46: 121 | character(len=:),allocatable :: hname,fname | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:31: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:85:59: 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/hessian.F90:85:54: 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] ../src/hessian.F90:119:17: 119 | integer :: ich ! file handle | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/hessian.F90:89:33: 89 | integer :: nread,kend,lowmode | 1 Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:23: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:95:20: 95 | !$ integer :: nproc | 1 Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] ../src/hessian.F90:89:20: 89 | integer :: nread,kend,lowmode | 1 Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/hessian.F90:88:59: 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj | 1 Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:21: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/hessian.F90:88:62: 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj | 1 Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] ../src/hessian.F90:83:33: 83 | type(scc_results) :: sccr,sccl | 1 Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] ../src/hessian.F90:87:31: 87 | real(wp) :: trpol(3),sl(3,3) | 1 Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] ../src/hessian.F90:86:19: 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) | 1 Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:37: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:34: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:116:26: 116 | type(TMolecule) :: tmol | 1 Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] ../src/hessian.F90:87:23: 87 | real(wp) :: trpol(3),sl(3,3) | 1 Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] ../src/hessian.F90:85:26: 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/hessian.F90:85:29: 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:31: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] [278/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dynamic.f90:895:0: 895 | integer function irand(n) Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] ../src/dynamic.f90:805:3: 805 | 20 call ekinet(n,velo,mass,edum) | 1 Warning: Label 20 at (1) defined but not used [-Wunused-label] ../src/dynamic.f90:899:9: 899 | irand=n*x | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:249:10: 249 | cdump0=set%dump_md/set%tstep_md ! scoord | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:250:12: 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:273:8: 273 | nmax=tmax*1000/tstep0 | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:274:24: 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/dynamic.f90:897:14: 897 | real x,ranf | 1 Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:862:35: 862 | integer, allocatable :: iseed(:) | 1 Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:861:14: 861 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:858:14: 858 | real x,ranf | 1 Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:835:40: 835 | character(len=:),allocatable :: fname | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:787:23: 787 | integer iat(n),nh,i,j | 1 Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:732:26: 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] ../src/dynamic.f90:180:38: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:32: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:177:47: 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt | 1 Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:177:40: 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt | 1 Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:49: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:178:18: 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:175:24: 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1 Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:182:17: 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:202:19: 202 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:200:40: 200 | character(len=:),allocatable :: fname | 1 Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:28: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:58: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:22: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:34: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:31: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:25: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:37: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:182:59: 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:42: 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:175:19: 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:193:36: 193 | real(wp),allocatable :: tmpx(:,:) | 1 Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:42: 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) | 1 Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:178:37: 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/dynamic.f90: In function ‘__xtb_dynamic_MOD_md’: ../src/dynamic.f90:633:15: warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes | ^ ../src/dynamic.f90:196:38: note: ‘intgeo.dim[1].stride’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ ../src/dynamic.f90:633:15: warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes | ^ ../src/dynamic.f90:196:38: note: ‘intgeo.offset’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ [279/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_local.f90.o -c ../src/local.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/local.f90:298:19: 298 | rklmo(1:3,i)=ecent(i,1:3) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:299:19: 299 | rklmo( 4,i)=ecent(i, 4) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:300:19: 300 | rklmo( 5,i)=real(jdum) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:464:28: 464 | rklmo(1:3,n+k)= dtot(1:3) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:481:28: 481 | rklmo(1:3,n+k)= dtot(1:3) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/local.f90:847:12: 847 | integer i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/local.f90:847:14: 847 | integer i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/local.f90:72:29: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/local.f90:73:28: 73 | character(len=80) :: atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/local.f90:72:32: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/local.f90:72:35: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/local.f90:70:25: 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) | 1 Warning: Unused variable ‘det’ declared at (1) [-Wunused-variable] ../src/local.f90:33:7: 33 | use xtb_docking_param, only : dipol, ehomo, elumo | 1 Warning: Unused module variable ‘dipol’ which has been explicitly imported at (1) [-Wunused-variable] ../src/local.f90:33:7: 33 | use xtb_docking_param, only : dipol, ehomo, elumo | 1 Warning: Unused module variable ‘ehomo’ which has been explicitly imported at (1) [-Wunused-variable] ../src/local.f90:33:7: 33 | use xtb_docking_param, only : dipol, ehomo, elumo | 1 Warning: Unused module variable ‘elumo’ which has been explicitly imported at (1) [-Wunused-variable] ../src/local.f90:20:72: 20 | subroutine local(nat,at,nbf,nao,ihomo,xyz,z,focc,s,p,cmo,eig,q,etot,gbsa,basis,results) | 1 Warning: Unused dummy argument ‘gbsa’ at (1) [-Wunused-dummy-argument] ../src/local.f90:66:47: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/local.f90:66:29: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘imo1’ declared at (1) [-Wunused-variable] ../src/local.f90:66:34: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘imo2’ declared at (1) [-Wunused-variable] ../src/local.f90:61:33: 61 | integer, allocatable :: ind(:) | 1 Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] ../src/local.f90:77:34: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/local.f90:65:46: 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) | 1 Warning: Unused variable ‘isc’ declared at (1) [-Wunused-variable] ../src/local.f90:65:50: 65 | integer mo,n,i,j,k,ii,jj,imem(nat),idum,isc,iso,nop,pilist(ihomo) | 1 Warning: Unused variable ‘iso’ declared at (1) [-Wunused-variable] ../src/local.f90:66:39: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘iso1’ declared at (1) [-Wunused-variable] ../src/local.f90:66:44: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘iso2’ declared at (1) [-Wunused-variable] ../src/local.f90:77:22: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/local.f90:66:17: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘lamdu1’ declared at (1) [-Wunused-variable] ../src/local.f90:66:24: 66 | integer lamdu1,lamdu2,imo1,imo2,iso1,iso2,ij,jdum,maxlp,maxpi,is1 | 1 Warning: Unused variable ‘lamdu2’ declared at (1) [-Wunused-variable] ../src/local.f90:77:29: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/local.f90:77:16: 77 | integer LWORK,IWORK,LIWORK,INFO | 1 Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/local.f90:68:43: 68 | integer i1,i2,i3,is3,ipi,piset(nat),ncyc,j1,j2,smo,pmo,nl,nm,nr | 1 Warning: Unused variable ‘ncyc’ declared at (1) [-Wunused-variable] ../src/local.f90:45:36: 45 | real(wp),allocatable :: oc(:,:,:) | 1 Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] ../src/local.f90:72:26: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1 Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] ../src/local.f90:48:36: 48 | real(wp),allocatable :: qua (:,:) | 1 Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] ../src/local.f90:71:53: 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) | 1 Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/local.f90:71:56: 71 | real(wp) :: enlumo,enhomo,qhl(nat,2),ps,efh,efl,r1,r2,pithr,vec2(3) | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/local.f90:57:32: 57 | real(wp),allocatable :: rr(:) | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/local.f90:70:72: 70 | real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/local.f90:59:38: 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] [280/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/pocketscan.f90:120:30: 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/pocketscan.f90:243:16: 243 | integer i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/pocketscan.f90:234:30: 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/pocketscan.f90:32:20: 32 | character*2 dummy | 1 Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] ../src/pocketscan.f90:28:22: 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] [281/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/sphereparam.f90:838:24: 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:838:35: 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:838:38: 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:789:24: 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:789:38: 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:684:39: 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:650:40: 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:616:40: 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:559:47: 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:503:47: 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:450:46: 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:417:37: 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:381:38: 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:345:38: 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:161:28: 161 | subroutine getsphererad(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:167:21: 167 | real(wp) :: dum(3),rx,ry,rz | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:168:22: 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:168:16: 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:168:18: 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] ../src/sphereparam.f90:168:20: 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] [282/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/mopac.f90:361:36: 361 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:361:25: 361 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:270:42: 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:297:19: 297 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:301:19: 301 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:298:25: 298 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:270:63: 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:202:27: 202 | real(wp) :: dum(10),edum | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:65:15: 65 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [283/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/scf_module.F90:65:36: 65 | integer, parameter :: metal(1:86) = [& | 1 Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] ../src/scf_module.F90:185:37: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:205:29: 205 | character(len=128) :: atmp,ftmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:167:34: 167 | real(wp),allocatable :: aw(:,:) | 1 Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:168:36: 168 | real(wp),allocatable :: c6ab(:,:) | 1 Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:122:24: 122 | type(TCosmo) :: cosmo | 1 Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:48: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:37: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:43: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:46: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:49: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:18: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:22: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:183:48: 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix | 1 Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:23: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:48: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:32: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:192:20: 192 | real(wp) :: esave,eel | 1 Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:16: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:43: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:53: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:205:34: 205 | character(len=128) :: atmp,ftmp | 1 Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:34: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1 Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:23: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:26: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:75:48: 75 | & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) | 1 Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] ../src/scf_module.F90:191:39: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:52: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:19: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:31: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:39: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:44: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:183:43: 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix | 1 Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:57: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:19: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:22: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:33: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:50: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1 Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:48: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:203:19: 203 | integer :: is,js,gav | 1 Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:27: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:56: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:39: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1 Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:26: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:58: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:41: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:16: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:45: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:61: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:64: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:166:20: 166 | real(wp) :: molc6,molc8,molpol | 1 Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:166:26: 166 | real(wp) :: molc6,molc8,molpol | 1 Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:39: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:28: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:34: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1 Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:25: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:30: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1 Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:17: 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm | 1 Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:58: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:62: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:42: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:27: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:62: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:59: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:42: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:27: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:169:34: 169 | real(wp),allocatable :: rvol(:) | 1 Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:128:35: 128 | real(wp),allocatable :: S12(:,:) | 1 Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:17: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:20: 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:22: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:25: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1 Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:63: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:55: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:61: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:17: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:20: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:17: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:17: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:20: 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:21: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:24: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:140:36: 140 | real(wp),allocatable :: Xcao(:,:) | 1 Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:20: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1 Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:19: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:39: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:27: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:30: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:51: 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp | 1 Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:33: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:36: 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb | 1 Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:936:0: 936 | pure elemental function early3d(i) result(bool) Warning: ‘early3d’ defined but not used [-Wunused-function] [284/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/turbomole.f90:562:40: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:46: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:76: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:23: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:562:52: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:547:36: 547 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:547:25: 547 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:469:32: 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) | 1 Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:469:35: 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) | 1 Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:469:38: 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:212:26: 212 | character(len=255) atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:180:88: 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:180:46: 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:180:52: 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90:112:19: 112 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:116:19: 116 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:113:25: 113 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:85:63: 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/turbomole.f90: In function ‘__xtb_extern_turbomole_MOD_rdtm’: ../src/extern/turbomole.f90:504:6: warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] 504 | if(nl.lt.2)then | ^ ../src/extern/turbomole.f90:467:26: note: ‘nl’ was declared here 467 | integer n, iunit, i, nl, j, nn | ^ [285/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/driver.f90:271:23: 271 | subroutine checkExe(env,name,prog) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:255:36: 255 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:255:25: 255 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:75:42: 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:115:25: 115 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/driver.f90:75:63: 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:59:40: 59 | subroutine newDriverCalculator(self, env, ext) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90: In function ‘__xtb_extern_driver_MOD_singlepoint’: ../src/extern/driver.f90:161:71: warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) | ^ ../src/extern/driver.f90:268:24: note: ‘.extension’ was declared here 268 | end subroutine writeInfo | ^ [286/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/calculator.f90:345:36: 345 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:317:52: 317 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:197:19: 197 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/gfnff/calculator.f90:195:25: 195 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/gfnff/calculator.f90:154:63: 154 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:105:26: 105 | logical :: exist, okbas | 1 Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] [287/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/orca.f90:741:36: 741 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:670:40: 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:691:17: 691 | integer :: i,j,err | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:694:39: 694 | character(len=:),allocatable :: line | 1 Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:670:46: 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:670:76: 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:670:52: 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:561:42: 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:600:19: 600 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:604:19: 604 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:601:25: 601 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:561:63: 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:465:17: 465 | integer :: i,j,err, err2 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:469:39: 469 | character(len=:),allocatable :: line | 1 Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:319:20: 319 | function get_mem(env,nThread) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:275:31: 275 | integer :: i, nel, mult, etc | 1 Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] [288/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/iff_energy.f90:979:63: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i | 1 Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:979:56: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i | 1 Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:894:35: 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:894:39: 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:877:68: 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) | 1 Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:892:21: 892 | integer :: i, j, iat, counter | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:877:63: 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) | 1 Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:894:23: 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:894:47: 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:895:35: 895 | real(wp) :: R06, R08, dc6, t6, t8 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:895:39: 895 | real(wp) :: R06, R08, dc6, t6, t8 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:894:58: 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr | 1 Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:732:26: 732 | integer :: i, j, ati, atj | 1 Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:732:31: 732 | integer :: i, j, ati, atj | 1 Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:729:48: 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:729:55: 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:729:65: 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:729:59: 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 | 1 Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:731:56: 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac | 1 Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:731:65: 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:730:63: 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:687:25: 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 | 1 Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:611:21: 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 | 1 Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:611:25: 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:611:67: 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 | 1 Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:612:21: 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd | 1 Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:612:26: 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd | 1 Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:428:59: 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& | 1 Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:449:22: 449 | real(wp) :: edr1, edr2, edr3 | 1 Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:449:28: 449 | real(wp) :: edr1, edr2, edr3 | 1 Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:449:34: 449 | real(wp) :: edr1, edr2, edr3 | 1 Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:446:21: 446 | integer :: i, j, k, i1, i2, ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:446:24: 446 | integer :: i, j, k, i1, i2, ij | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:427:31: 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& | 1 Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:427:36: 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& | 1 Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:447:38: 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner | 1 Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:428:63: 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& | 1 Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:385:21: 385 | logical :: echo | 1 Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:387:36: 387 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:387:28: 387 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:387:32: 387 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:387:21: 387 | integer :: i, k, ii, j, jj, i0 | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:386:19: 386 | logical :: lp | 1 Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:20: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:35:44: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:35:50: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:75:26: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:35: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:24: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:78:27: 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:29: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:28: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:78:42: 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees | 1 Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:35:33: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:35:38: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1 Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:75:68: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:74: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:51: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:46: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:30: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:79: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:51: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:73:62: 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho | 1 Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:78:53: 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees | 1 Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:45: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:93:32: 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:95:33: 95 | logical :: linear, ATM, ijh, ijx | 1 Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:95:38: 95 | logical :: linear, ATM, ijh, ijx | 1 Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:93:36: 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter | 1 Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:95:23: 95 | logical :: linear, ATM, ijh, ijx | 1 Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:93:50: 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter | 1 Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:80:70: 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) | 1 Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:96:32: 96 | character(len=4) :: pgroup | 1 Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:48: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:53: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:20: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:21: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:23: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:77:68: 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 | 1 Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:77:74: 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 | 1 Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:68: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:75:58: 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve | 1 Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:39: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:43: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:77:56: 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 | 1 Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:59: 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 | 1 Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:58: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:39: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:62: 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90: In function ‘__xtb_iff_iffenergy_MOD_intermole_probe’: ../src/iff/iff_energy.f90:890:46: warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 890 | real(wp),allocatable :: rab_solu_solv(:) | ^ ../src/iff/iff_energy.f90: In function ‘__xtb_iff_iffenergy_MOD_iff_e’: ../src/iff/iff_energy.f90:157:63: warning: ‘rab_solu_solv.offset’ may be used uninitialized [-Wmaybe-uninitialized] 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang | ^ ../src/iff/iff_energy.f90:83:48: note: ‘rab_solu_solv.offset’ was declared here 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ ../src/iff/iff_energy.f90:157:63: warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang | ^ ../src/iff/iff_energy.f90:83:48: note: ‘rab_solu_solv.dim[0].ubound’ was declared here 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ ../src/iff/iff_energy.f90:341:40: warning: ‘rab_solu_solv.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] 341 | & + (directedset%val(1)/2)) | ^ ../src/iff/iff_energy.f90:83:48: note: ‘rab_solu_solv.dim[1].ubound’ was declared here 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ [289/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o -c ../src/lbfgs_anc/driver.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lbfgs_anc/driver.f90:317:0: 317 | pure function acosd(x) result(degrees) Warning: ‘acosd’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] ../src/lbfgs_anc/driver.f90:420:20: 420 | real(wp) :: energy | 1 Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:347:20: 347 | real(wp) :: energy | 1 Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:355:33: 355 | real(wp) :: nums(3,3), eps(3,3), er, el | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:357:18: 357 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:355:23: 355 | real(wp) :: nums(3,3), eps(3,3), er, el | 1 Warning: Unused variable ‘nums’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:46:28: 46 | type(TEnvironment) :: env2 | 1 Warning: Unused variable ‘env2’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:52:44: 52 | type(TGFFCalculator), allocatable :: gfnff | 1 Warning: Unused variable ‘gfnff’ declared at (1) [-Wunused-variable] [290/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/calculator.f90:389:47: 389 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:370:47: 370 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:353:53: 353 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:353:47: 353 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) | 1 Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:239:19: 239 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/xtb/calculator.f90:237:25: 237 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] [291/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_environment.f90.o -c ../src/api/environment.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/api/environment.f90:191:43: 191 | subroutine setVerbosity_api(venv, verbosity) & | 1 Warning: Variable ‘verbosity’ at (1) is a dummy argument of the BIND(C) procedure ‘setverbosity_api’ but may not be C interoperable [-Wc-binding-type] ../src/api/environment.f90: In function ‘xtb_checkEnvironment’: ../src/api/environment.f90:102:33: warning: ‘status’ may be used uninitialized [-Wmaybe-uninitialized] 102 | end function checkEnvironment_api | ^ ../src/api/environment.f90:82:50: note: ‘status’ was declared here 82 | function checkEnvironment_api(venv) result(status) & | ^ [292/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_molecule.f90.o -c ../src/api/molecule.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/api/molecule.f90:124:28: 124 | real(wp) :: latvecs(3, 3) | 1 Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] [293/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_results.f90.o -c ../src/api/results.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [294/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/constrain_param.f90:1569:19: 1569 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1567:18: 1567 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1568:19: 1568 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1570:19: 1570 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1523:40: 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1535:19: 1535 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1538:16: 1538 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1523:46: 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1538:18: 1538 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1536:19: 1536 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1537:24: 1537 | integer :: list(nat),nlist | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1537:30: 1537 | integer :: list(nat),nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1523:50: 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1426:20: 1426 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1408:51: 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1361:38: 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1377:19: 1377 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1381:16: 1381 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1361:44: 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1381:18: 1381 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1378:19: 1378 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1379:20: 1379 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1361:48: 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1314:41: 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1330:19: 1330 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1334:16: 1334 | integer :: i,j | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1314:47: 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1334:18: 1334 | integer :: i,j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1331:19: 1331 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1332:20: 1332 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1314:51: 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1243:19: 1243 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1245:34: 1245 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1229:48: 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1151:39: 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1164:19: 1164 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1151:45: 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:1165:19: 1165 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1151:49: 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:963:29: 963 | real(wp) :: ddum,darray(3),min_z,max_z | 1 Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:949:44: 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:964:19: 964 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:860:19: 860 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:408:20: 408 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:293:19: 293 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:288:16: 288 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:291:20: 291 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:272:47: 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/constrain_param.f90:125:19: 125 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:120:15: 120 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:122:16: 122 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:123:16: 123 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:116:38: 116 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:118:42: 118 | character(len=:),allocatable :: newname | 1 Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:117:38: 117 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] [295/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_stm.f.o -c ../src/stm.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/stm.f:226:46: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/stm.f:226:38: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/stm.f:226:42: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1 Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] ../src/stm.f:207:42: 207 | subroutine densints(n,nbf,xyz,intcut,point,pthr,P, | 1 Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] ../src/stm.f:224:21: 224 | integer i,j,k,l,iprimcount,jprimcount,ppp | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/stm.f:225:45: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/stm.f:225:48: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/stm.f:225:40: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/stm.f:225:42: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/stm.f:225:51: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/stm.f:225:54: 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/stm.f:227:26: 227 | real(wp) tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] ../src/stm.f:25:36: 25 | subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/stm.f:40:61: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/stm.f:46:28: 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 | 1 Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] ../src/stm.f:40:26: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable] ../src/stm.f:40:29: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable] ../src/stm.f:40:32: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable] ../src/stm.f:40:44: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/stm.f:40:47: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/stm.f:40:50: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/stm.f:40:53: 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] [296/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_surfac.f.o -c ../src/surfac.f f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/surfac.f:30:51: 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] ../src/surfac.f:30:62: 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] [297/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_thermo.f90.o -c ../src/thermo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/thermo.f90:254:72: 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & | 1 Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] ../src/thermo.f90:304:43: 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot | 1 Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:26: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] ../src/thermo.f90:80:36: 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) | 1 Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] ../src/thermo.f90:116:43: 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot | 1 Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] ../src/thermo.f90:120:24: 120 | real(wp) :: wofrot,RT | 1 Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:37: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:32: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1 Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] ../src/thermo.f90:35:37: 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] [298/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [299/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_topology.f90.o -c ../src/topology.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/topology.f90:137:17: 137 | integer :: iat, neigh | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] [300/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/set_module.f90:2636:19: 2636 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2634:18: 2634 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2635:19: 2635 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2637:19: 2637 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2617:24: 2617 | subroutine set_split(env,key,val) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2617:28: 2617 | subroutine set_split(env,key,val) | 1 Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2617:32: 2617 | subroutine set_split(env,key,val) | 1 Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2606:24: 2606 | subroutine set_natom(env,arg) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2611:18: 2611 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2542:18: 2542 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2545:19: 2545 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2518:19: 2518 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2516:18: 2516 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2517:19: 2517 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2519:19: 2519 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2456:18: 2456 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2468:23: 2468 | logical,save :: set8 = .true. | 1 Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2408:62: 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv | 1 Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2401:18: 2401 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2406:16: 2406 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2407:19: 2407 | integer :: narg | 1 Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2360:18: 2360 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2361:19: 2361 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2338:18: 2338 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2339:19: 2339 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2341:19: 2341 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2289:19: 2289 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2287:18: 2287 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2288:19: 2288 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2290:19: 2290 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2260:18: 2260 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2263:19: 2263 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2224:18: 2224 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2225:19: 2225 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2227:19: 2227 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2191:18: 2191 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2192:19: 2192 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2194:19: 2194 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2197:23: 2197 | logical,save :: set3 = .true. | 1 Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2147:18: 2147 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2150:19: 2150 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2063:18: 2063 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2029:18: 2029 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2032:19: 2032 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2001:18: 2001 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2002:19: 2002 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2004:19: 2004 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1948:18: 1948 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1845:18: 1845 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1790:18: 1790 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1793:19: 1793 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1607:18: 1607 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1559:18: 1559 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1562:19: 1562 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1457:18: 1457 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1388:19: 1388 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1386:18: 1386 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1245:19: 1245 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1243:18: 1243 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1244:19: 1244 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1221:18: 1221 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1202:18: 1202 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1157:18: 1157 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:737:19: 737 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/set_module.f90:730:15: 730 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:732:16: 732 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/set_module.f90:733:16: 733 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/set_module.f90:727:38: 727 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/set_module.f90:728:38: 728 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/set_module.f90:690:19: 690 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/set_module.f90:572:15: 572 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:462:15: 462 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/set_module.f90:437:15: 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [301/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/docking/set_module.f90:331:22: 331 | real(wp) :: ddum | 1 Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:329:21: 329 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:330:22: 330 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:332:22: 332 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:242:19: 242 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:245:23: 245 | integer :: nlist | 1 Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:230:55: 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/docking/set_module.f90:218:18: 218 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:171:21: 171 | integer :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:174:22: 174 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] [302/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/iff_lmo.f90:560:35: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH | 1 Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:51: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | 1 Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:56: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | 1 Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:61: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | 1 Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:77:53: 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) | 1 Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_lmo.f90:89:71: 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 | 1 Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:20: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:48: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:88:36: 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 | 1 Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:89:56: 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 | 1 Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:29: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:90:35: 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 | 1 Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:31:20: 31 | subroutine trflmo(mol, n, nl, c, cl) | ^ Warning: ‘trflmo’ defined but not used [-Wunused-function] In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:527:34: warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:506:41: note: ‘yxdist’ was declared here 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH | ^ In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:549:33: warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] 549 | YL3 = YL2*COSTH - ZL1*SINTH | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:506:48: note: ‘costh’ was declared here 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH | ^ In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:548:33: warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] 548 | YI3 = YI2*COSTH - ZI1*SINTH | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:36: note: ‘yi2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ In function ‘__xtb_iff_ifflmo_MOD_xdihed’, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:549:33: warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] 549 | YL3 = YL2*COSTH - ZL1*SINTH | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:46: note: ‘yl2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ In function ‘__xtb_iff_ifflmo_MOD_xdang’, inlined from ‘__xtb_iff_ifflmo_MOD_xdihed’ at ../src/iff/iff_lmo.f90:498:20, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:567:33: warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:21: note: ‘xi2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ In function ‘__xtb_iff_ifflmo_MOD_xdang’, inlined from ‘__xtb_iff_ifflmo_MOD_xdihed’ at ../src/iff/iff_lmo.f90:498:20, inlined from ‘__xtb_iff_ifflmo_MOD_internal4’ at ../src/iff/iff_lmo.f90:374:46: ../src/iff/iff_lmo.f90:563:33: warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then | ^ ../src/iff/iff_lmo.f90: In function ‘__xtb_iff_ifflmo_MOD_internal4’: ../src/iff/iff_lmo.f90:504:31: note: ‘xl2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ [303/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/iff_ini.f90:580:14: 580 | iz = zeff(ia) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/iff/iff_ini.f90:551:41: 551 | real(wp) :: aw(23, nat), covcn(nat) | 1 Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:35: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:24: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:88:82: 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset | 1 Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:87:47: 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf | 1 Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:87:62: 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf | 1 Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:28: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:86:50: 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:81:39: 81 | integer, allocatable :: dum_at(:) | 1 Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:84:22: 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:86:29: 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:86:42: 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:51: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:87:73: 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf | 1 Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:45: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:105:23: 105 | logical :: linear | 1 Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:83:31: 83 | integer :: i, j, k, nfreq, np | 1 Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:104:24: 104 | character*4 pgroup | 1 Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:44:25: 44 | & pr) | 1 Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:42:51: 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& | 1 Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:42:57: 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& | 1 Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:85:68: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:58: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:39: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:62: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [304/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_property.F90.o -c ../src/main/property.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/main/property.F90:1412:32: 1412 | real(wp) :: beta, xxmom, e, ewj, mu, RT, sthr, avmom | 1 Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1412:29: 1412 | real(wp) :: beta, xxmom, e, ewj, mu, RT, sthr, avmom | 1 Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1216:30: 1216 | logical linear, atom, da | 1 Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:41: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1 Warning: Unused variable ‘fswitch’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:48: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1 Warning: Unused variable ‘lnq_r’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:55: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1 Warning: Unused variable ‘lnq_v’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:32: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1 Warning: Unused variable ‘maxfreq’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1204:34: 1204 | integer nn, nvib, i, j, k, n, nvib_theo, isthr | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1204:16: 1204 | integer nn, nvib, i, j, k, n, nvib_theo, isthr | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:23: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1 Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1199:21: 1199 | real(wp) xx(10), sthr, temp, scale_factor | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1121:54: 1121 | subroutine print_fod_population(iunit, ifile, n, at, sym, nao, S, C, etemp, emo, ihomoa, & | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:1085:48: 1085 | subroutine print_spin_population(iunit, n, at, sym, nao, focca, foccb, S, C, aoat2, lao2) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:1042:39: 1042 | subroutine print_dipole(iunit, n, at, xyz, z, nao, P, dpint) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:899:21: 899 | integer :: i, j, k, nfrag | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/main/property.F90:899:24: 899 | integer :: i, j, k, nfrag | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/main/property.F90:900:22: 900 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/main/property.F90:644:33: 644 | real(wp) :: etot, h298, dum | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/main/property.F90:644:22: 644 | real(wp) :: etot, h298, dum | 1 Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] ../src/main/property.F90:644:28: 644 | real(wp) :: etot, h298, dum | 1 Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/main/property.F90:638:44: 638 | character(len=:), allocatable :: hname | 1 Warning: Unused variable ‘hname’ declared at (1) [-Wunused-variable] ../src/main/property.F90:637:22: 637 | integer :: i, ii, j, jj, k, l | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/main/property.F90:637:25: 637 | integer :: i, ii, j, jj, k, l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/main/property.F90:637:29: 637 | integer :: i, ii, j, jj, k, l | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/main/property.F90:637:32: 637 | integer :: i, ii, j, jj, k, l | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/main/property.F90:637:35: 637 | integer :: i, ii, j, jj, k, l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/main/property.F90:645:24: 645 | integer :: lowmode | 1 Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] ../src/main/property.F90:512:21: 512 | real(wp) :: acc, intcut, neglect | 1 Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] ../src/main/property.F90:511:21: 511 | real(wp) :: dip, dipol(3) | 1 Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/main/property.F90:511:31: 511 | real(wp) :: dip, dipol(3) | 1 Warning: Unused variable ‘dipol’ declared at (1) [-Wunused-variable] ../src/main/property.F90:512:29: 512 | real(wp) :: acc, intcut, neglect | 1 Warning: Unused variable ‘intcut’ declared at (1) [-Wunused-variable] ../src/main/property.F90:510:21: 510 | integer :: ndim, ndp, nqp | 1 Warning: Unused variable ‘ndim’ declared at (1) [-Wunused-variable] ../src/main/property.F90:510:26: 510 | integer :: ndim, ndp, nqp | 1 Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:512:38: 512 | real(wp) :: acc, intcut, neglect | 1 Warning: Unused variable ‘neglect’ declared at (1) [-Wunused-variable] ../src/main/property.F90:510:31: 510 | integer :: ndim, ndp, nqp | 1 Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:472:37: 472 | (lverbose, mol, wfx, basis, res) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:452:48: 452 | subroutine gfnff_property(iunit, n, xyz, topo, nlist) | 1 Warning: Unused dummy argument ‘topo’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:43: 285 | (iunit, env, chk, calc, mol, res) | 1 Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:37: 285 | (iunit, env, chk, calc, mol, res) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:32: 285 | (iunit, env, chk, calc, mol, res) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:27: 285 | (iunit, env, chk, calc, mol, res) | 1 Warning: Unused dummy argument ‘iunit’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:48: 285 | (iunit, env, chk, calc, mol, res) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:53: 285 | (iunit, env, chk, calc, mol, res) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:151:26: 151 | integer :: ndim, ndp, nqp | 1 Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:151:31: 151 | integer :: ndim, ndp, nqp | 1 Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:105:48: 105 | (iunit, env, mol, wfx, basis, xtbData, res, solvModel, acc) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] [305/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/tblite/calculator.F90:404:38: 404 | type(TTBLiteCalculator) :: calc_ceh | 1 Warning: Unused variable ‘calc_ceh’ declared at (1) [-Wunused-variable] ../src/tblite/calculator.F90:410:28: 410 | type(TRestart) :: chk_ceh | 1 Warning: Unused variable ‘chk_ceh’ declared at (1) [-Wunused-variable] ../src/tblite/calculator.F90:412:17: 412 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/tblite/calculator.F90:390:26: 390 | subroutine get_ceh(env,mol,tblite) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:335:36: 335 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:335:25: 335 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:335:31: 335 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:42: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:274:14: 274 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:274:24: 274 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:274:38: 274 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:37: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:54: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:63: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:27: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:274:31: 274 | & energy, gradient, sigma, hlgap, results) | 1 Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] ../src/tblite/calculator.F90:214:47: 214 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:214:52: 214 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:214:41: 214 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:114:52: 114 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1 Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:114:39: 114 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [306/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro.F90.o -c ../src/dipro.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/dipro.F90:78:52: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] ../src/dipro.F90:78:45: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] ../src/dipro.F90:78:35: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/dipro.F90:78:30: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] [307/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/calculator.f90:161:39: 161 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:161:28: 161 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:161:34: 161 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:45: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:40: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:57: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:66: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:70:35: 70 | integer, allocatable :: at(:) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:74:43: 74 | character(len=:), allocatable :: fnam | 1 Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:73:24: 73 | real(wp) :: molA_e,molB_e | 1 Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:73:31: 73 | real(wp) :: molA_e,molB_e | 1 Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] [308/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_optimizer.f90.o -c ../src/optimizer.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/optimizer.f90:718:20: 718 | parameter (r4dum=1.e-8) | 1 Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] ../src/optimizer.f90:898:28: 898 | Aaug(1:npvar) = anc%hess ! pack hessian | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/optimizer.f90:899:28: 899 | Aaug(npvar+1:npvar1-1) = gint ! augment with gradient | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/optimizer.f90:910:17: 910 | Uaug = Uaug/dsnrm | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/optimizer.f90:1245:16: 1245 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:1246:20: 1246 | integer :: nhess | 1 Warning: Unused variable ‘nhess’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:1024:19: 1024 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:996:19: 996 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:703:33: 703 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in | 1 Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:704:33: 704 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold | 1 Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:618:31: 618 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/optimizer.f90:701:16: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:701:52: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:701:43: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:701:27: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:701:30: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:703:21: 703 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in | 1 Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:701:37: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:701:46: 701 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:618:39: 618 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/optimizer.f90:702:49: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:702:55: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:702:52: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:702:58: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:703:48: 703 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in | 1 Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:26: 250 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,edum,thr,aaa,bbb | 1 Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:32: 250 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,edum,thr,aaa,bbb | 1 Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:272:33: 272 | real(wp),allocatable :: aux(:) | 1 Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:262:34: 262 | real(wp),allocatable :: b (:,:) | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:47: 250 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,edum,thr,aaa,bbb | 1 Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:286:39: 286 | real(wp),allocatable :: dipgrad(:,:) | 1 Warning: Unused variable ‘dipgrad’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:52: 250 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,edum,thr,aaa,bbb | 1 Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:172:18: 172 | real(wp) :: eel | 1 Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:21: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:300:31: 300 | character(len=128) :: errStr | 1 Warning: Unused variable ‘errstr’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:273:34: 273 | real(wp),allocatable :: hess(:) | 1 Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:260:49: 260 | real(wp),allocatable :: h (:,:), hess_tmp(:,:) | 1 Warning: Unused variable ‘hess_tmp’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:38: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:32: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:44: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:52: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:254:25: 254 | integer :: nread,itry,iii | 1 Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:274:35: 274 | integer, allocatable :: iwork(:) | 1 Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:41: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:35: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:47: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:29: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:25: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:287:34: 287 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:17: 253 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info | 1 Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:254:20: 254 | integer :: nread,itry,iii | 1 Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:200:27: 200 | type(scc_results) :: res | 1 Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:32: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:19: 250 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,edum,thr,aaa,bbb | 1 Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:248:24: 248 | real(wp) :: step_hess | 1 Warning: Unused variable ‘step_hess’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:38: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:35: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:275:36: 275 | integer, allocatable :: totsym(:) | 1 Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:44: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:41: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] [309/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_oniom.f90.o -c ../src/oniom.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/oniom.f90:1547:32: 1547 | integer, allocatable :: at(:) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1545:18: 1545 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1545:24: 1545 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1523:39: 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:1545:21: 1545 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1545:34: 1545 | integer :: i, j, n, k, pre_last | 1 Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1499:15: 1499 | integer :: b | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1473:33: 1473 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:1391:18: 1391 | integer :: i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1112:15: 1112 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1112:17: 1112 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/oniom.f90:1112:19: 1112 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/oniom.f90:628:47: 628 | integer, allocatable :: brokenBondPairs(:,:) | 1 Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] ../src/oniom.f90:645:31: 645 | integer :: i, j, k, pre_last, pre_last_out, iterator | 1 Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] ../src/oniom.f90:645:45: 645 | integer :: i, j, k, pre_last, pre_last_out, iterator | 1 Warning: Unused variable ‘pre_last_out’ declared at (1) [-Wunused-variable] ../src/oniom.f90:573:36: 573 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:573:25: 573 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:573:31: 573 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:484:76: 484 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) | 1 Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:256:27: 256 | integer :: i, coord_unit | 1 Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable] ../src/oniom.f90:122:15: 122 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/oniom.f90:119:45: 119 | type(TOrcaCalculator), allocatable :: orca | 1 Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable] ../src/oniom.f90: In function ‘__xtb_oniom_MOD_calculatecharge’: ../src/oniom.f90:1567:12: warning: ‘chrg_model’ may be used uninitialized [-Wmaybe-uninitialized] 1567 | return | ^ ../src/oniom.f90:1523:64: note: ‘chrg_model’ was declared here 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) | ^ [310/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/rdcoord2.f90:286:20: 286 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/rdcoord2.f90:281:40: 281 | character(len=:),allocatable :: wfile | 1 Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] ../src/rdcoord2.f90:41:18: 41 | integer :: j,k,ich,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [311/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_setup.f90.o -c ../src/main/setup.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [312/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [313/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_interface.f90.o -c ../src/api/interface.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [314/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [315/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/iff_prepare.f90:150:41: 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/iff/iff_prepare.f90:153:41: 153 | if (uhf(2) /= 0.0_wp) mol%uhf = uhf(2) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/iff/iff_prepare.f90:109:27: 109 | integer :: gsolvstate !Should be gas | 1 Warning: Unused variable ‘gsolvstate’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90:61:35: 61 | integer, allocatable :: at(:) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90:62:40: 62 | real(wp), allocatable :: xyz(:, :) | 1 Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90: In function ‘__xtb_iff_iffprepare_MOD_precomp’: ../src/iff/iff_prepare.f90:230:37: warning: ‘extrun_tmp’ may be used uninitialized [-Wmaybe-uninitialized] 230 | set%mode_extrun = extrun_tmp | ^ ../src/iff/iff_prepare.f90:120:27: note: ‘extrun_tmp’ was declared here 120 | integer :: extrun_tmp | ^ ../src/iff/iff_prepare.f90:231:34: warning: ‘newdisp_tmp’ may be used uninitialized [-Wmaybe-uninitialized] 231 | set%newdisp = newdisp_tmp | ^ ../src/iff/iff_prepare.f90:122:28: note: ‘newdisp_tmp’ was declared here 122 | logical :: newdisp_tmp | ^ [316/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [317/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrbas.f90:18:56: 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 1 Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] [318/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrgbw.f90:82:55: 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount | 1 Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] [319/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrmodef.f90:37:37: 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 | 1 Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] ../src/wrmodef.f90:37:40: 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 | 1 Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] ../src/wrmodef.f90:30:21: 30 | real(wp) :: norm,w | 1 Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] ../src/wrmodef.f90:18:37: 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) | 1 Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] [320/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrmo.f90:18:34: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/wrmo.f90:18:40: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] [321/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [322/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/zmatpr.f90:29:17: 29 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [323/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [324/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/relaxation_engine.f90:1003:24: 1003 | Aaug(i*(1+i)/2) = 1.0_wp / hdiag(i) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:1005:28: 1005 | Aaug(npvar+1:npvar1-1) = g_anc | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:635:21: 635 | hess(i,j) = hessp(ij) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:636:21: 636 | hess(j,i) = hessp(ij) | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:676:35: 676 | where(abs(eig).gt.thr) eig = eig+damp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] ../src/relaxation_engine.f90:940:21: 940 | real(wp) :: depred | 1 Warning: Unused variable ‘depred’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:934:20: 934 | integer :: i,j,ij | 1 Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:934:17: 934 | integer :: i,j,ij | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:941:31: 941 | real(wp) :: max_displacement | 1 Warning: Unused variable ‘max_displacement’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:826:22: 826 | integer :: lastiter | 1 Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:193:19: 193 | real(wp) :: time | 1 Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90: In function ‘__xtb_relaxation_engine_MOD_inertial_relax’: ../src/relaxation_engine.f90:1320:70: warning: ‘lat_apar’ may be used uninitialized [-Wmaybe-uninitialized] 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed | ^ ../src/relaxation_engine.f90:1227:23: note: ‘lat_apar’ was declared here 1227 | real(wp) :: lat_apar | ^ ../src/relaxation_engine.f90:1320:70: warning: ‘lat_gnorm’ may be used uninitialized [-Wmaybe-uninitialized] 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed | ^ ../src/relaxation_engine.f90:1223:24: note: ‘lat_gnorm’ was declared here 1223 | real(wp) :: lat_gnorm | ^ ../src/relaxation_engine.f90:1226:28: warning: ‘lat_time_step’ may be used uninitialized [-Wmaybe-uninitialized] 1226 | real(wp) :: lat_time_step | ^ ../src/relaxation_engine.f90: In function ‘__xtb_relaxation_engine_MOD_l_ancopt’: ../src/relaxation_engine.f90:524:34: warning: ‘pr’ may be used uninitialized [-Wmaybe-uninitialized] 524 | if (avconv%nlog > 0 .and. pr) then | ^ ../src/relaxation_engine.f90:452:16: note: ‘pr’ declared here 452 | logical :: pr | ^ [325/379] /usr/bin/meson --internal depscan xtb.p/depscan.dd xtb.p/xtb.dat [326/379] /usr/bin/meson --internal depscan test/unit/tester.p/depscan.dd test/unit/tester.p/tester.dat [327/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o -c ../src/geoopt_driver.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [328/379] gcc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [329/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/struc_converter.f90:159:17: 159 | set%md_hmass = hmass_in | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/gfnff/struc_converter.f90:26:38: 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/gfnff/struc_converter.f90:67:54: 67 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/gfnff/struc_converter.f90:59:52: 59 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [330/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bias_path.f90.o -c ../src/bias_path.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/bias_path.f90:862:31: 862 | real(wp) :: dum, ddot | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:863:31: 863 | integer :: i,j,k,l | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:852:34: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | 1 Warning: Unused dummy argument ‘xyz0’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:852:39: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | 1 Warning: Unused dummy argument ‘xyz1’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:770:17: 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:770:23: 770 | real(wp) fs_x0,fs_x1,fss_x0,fss_x1 | 1 Warning: Unused variable ‘fs_x1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:776:17: 776 | integer :: i,j,nf | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:14: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:17: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:20: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:23: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:26: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:29: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1 Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:602:28: 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) | 1 Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:602:43: 602 | real(wp) :: strecke_X_inc,temp_strecke_X,xyz_0(3),xyz_1(3),xyz_diff(3) | 1 Warning: Unused variable ‘temp_strecke_x’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:564:43: 564 | real(wp), allocatable, dimension(:) :: v | 1 Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:525:15: 525 | integer :: i,j,k | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:526:25: 526 | integer :: modef, idat | 1 Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:514:34: 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) | 1 Warning: Unused dummy argument ‘its’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:525:17: 525 | integer :: i,j,k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:525:19: 525 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:526:19: 526 | integer :: modef, idat | 1 Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:524:36: 524 | real(wp), allocatable :: pvec1(:), pvec2(:) | 1 Warning: Unused variable ‘pvec1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:524:46: 524 | real(wp), allocatable :: pvec1(:), pvec2(:) | 1 Warning: Unused variable ‘pvec2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:514:42: 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) | 1 Warning: Unused dummy argument ‘xyzpath’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:88:18: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘de_min’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:49: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘distort’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:42: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘drms’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:55: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘dum0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:50: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:88:32: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘e_ed’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:88:37: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘e_pr’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:86:57: 86 | real(wp) fnat,rmsd_prod_thr,alp_change,k_change,edrmsd,ppull | 1 Warning: Unused variable ‘edrmsd’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:30:65: 30 | subroutine bias_path(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) | 1 Warning: Unused dummy argument ‘epot’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:91:18: 91 | logical fail,ex,done,degen | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:47: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘gnew’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:55: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:88:27: 88 | real(wp) de_min,grad_min,e_ed,e_pr,de,ddot,gthr | 1 Warning: Unused variable ‘grad_min’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:82:26: 82 | integer ilog,ilog2,idat ! file handle | 1 Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:60: 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath | 1 Warning: Unused variable ‘maxcycle’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:81:28: 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) | 1 Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:22: 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath | 1 Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:66: 84 | real(wp) U(3,3),x(3),y(3),rms,barr,drms,gnew,e1,dum0,r,rco,rms2,factor2 | 1 Warning: Unused variable ‘rms2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:32: 80 | integer i,j,k,ii,nn,olev,skip,irun,maxoptiter,nk,maxcycle,idum,maxpath | 1 Warning: Unused variable ‘skip’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:23: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:64: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:81:48: 81 | integer np,iter,its,modef,run,npathk,tsmodeav,ialp,nrefine,nalp,imem(100) | 1 Warning: Unused variable ‘tsmodeav’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:71: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:74: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:17: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘x3’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:85:30: 85 | real(wp) x3(3),t3(3),xx(10),dum,factor,distort,gnorm,dum1,thr,scc,w1,w2 | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:665:28: 665 | subroutine cqpath_repos_asym(n,x1,x2) | ^ Warning: ‘cqpath_repos_asym’ defined but not used [-Wunused-function] ../src/bias_path.f90:698:29: 698 | subroutine cqpath_cube_spline(n,x,y,x2,y2) | ^ Warning: ‘cqpath_cube_spline’ defined but not used [-Wunused-function] ../src/bias_path.f90:852:20: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | ^ Warning: ‘cleanpath’ defined but not used [-Wunused-function] In function ‘__xtb_biaspath_MOD_cqpath_damped_cube_spline’, inlined from ‘__xtb_biaspath_MOD_alignpath’ at ../src/bias_path.f90:626:83: ../src/bias_path.f90:746:20: warning: ‘y_wert’ may be used uninitialized [-Wmaybe-uninitialized] 746 | y2(i) = y_wert | ^ ../src/bias_path.f90: In function ‘__xtb_biaspath_MOD_alignpath’: ../src/bias_path.f90:737:18: note: ‘y_wert’ was declared here 737 | real(wp) y_wert | ^ [331/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getkopt.f90.o -c ../src/getkopt.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/getkopt.f90:112:43: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:132:53: 132 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/getkopt.f90:112:27: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:41:27: 41 | & etot,g,sigma,acc) | 1 Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:67:53: 67 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../src/getkopt.f90:62:53: 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [332/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mdoptim.f90:55:16: 55 | real(wp) :: e,angtoau | 1 Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:40:46: 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) | 1 Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/mdoptim.f90:59:13: 59 | logical ex, fail | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:48:20: 48 | integer :: icall,maxiter | 1 Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:40:55: 40 | subroutine mdopt(env, mol, chk, calc, egap, et, maxiter, epot, grd, sigma) | 1 Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/mdoptim.f90:57:30: 57 | integer i,j,iz1,iz2,nall,ol | 1 Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:52:27: 52 | type(scc_results) :: res | 1 Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] [333/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_modef.f90.o -c ../src/modef.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/modef.f90:98:7: 98 | tag=365*val(1) + 30.5*val(2) + val(3) ! actual date | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/modef.f90:561:15: 561 | integer n3,i,nprj | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:34: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘aa1’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:46: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘aa2’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:38: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘bb1’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:50: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘bb2’ declared at (1) [-Wunused-variable] ../src/modef.f90:67:71: 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) | 1 Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:42: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘cc1’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:54: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘cc2’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:68: 71 | real(wp) :: norm,fc,updscal,aa1,bb1,cc1,aa2,bb2,cc2,ee,thr,dip(3) | 1 Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/modef.f90:59:19: 59 | integer :: icall,maxiter | 1 Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/modef.f90:74:36: 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 | 1 Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/modef.f90:74:51: 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 | 1 Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/modef.f90:80:31: 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol | 1 Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] [334/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/scan_driver.f90:55:20: 55 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [335/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_screening.f90.o -c ../src/screening.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/screening.f90:222:2: 222 | 99 write(*,*) | 1 Warning: Label 99 at (1) defined but not used [-Wunused-label] ../src/screening.f90:83:11: 83 | nall=set%ntemp_siman*set%time_md*1000/50 ! number of qmdff write outs | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/screening.f90:279:22: 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] ../src/screening.f90:279:35: 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep | 1 Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:32: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] ../src/screening.f90:71:23: 71 | logical :: checkrmsd | 1 Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] ../src/screening.f90:65:27: 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss | 1 Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] ../src/screening.f90:70:55: 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex | 1 Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] ../src/screening.f90:65:22: 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss | 1 Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:24: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:27: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/screening.f90:49:16: 49 | integer icall,maxiter | 1 Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:19: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:39: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:53: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:43: 67 | integer :: i,j,k,m,i1,i2,iz1,iz2,lin,nst,ncnf,ndum,olev | 1 Warning: Unused variable ‘nst’ declared at (1) [-Wunused-variable] ../src/screening.f90:68:24: 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter | 1 Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] ../src/screening.f90:70:37: 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex | 1 Warning: Unused variable ‘ohbonded’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:23: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] ../src/screening.f90:59:34: 59 | real(wp),allocatable :: rmat(:),eread(:) | 1 Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:28: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:21: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] [336/379] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o -c ../src/docking/search_nci.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/docking/search_nci.f90:41:7: 41 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/docking/search_nci.f90:1172:24: 1172 | integer :: i, j, k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:1136:35: 1136 | subroutine constrain_xTB_gff(env, mol) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:1023:29: 1023 | real(wp) :: e_tmp(nall), xyz_tmp(3, n, nall) | 1 Warning: Unused variable ‘e_tmp’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:32: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:36: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:40: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘a3’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:187:23: 187 | character*80 atmp | 1 Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:148:30: 148 | type(TTopology) :: bonds | 1 Warning: Unused variable ‘bonds’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:51: 124 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar | 1 Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:71:90: 71 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) | 1 Warning: Unused dummy argument ‘coord’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:71:83: 71 | & den1, den2, gab1, gab2, molA_e, molB_e, cprob, emin, coord, comb) | 1 Warning: Unused dummy argument ‘emin’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:125:79: 125 | real(wp) :: r,e,dx,dy,dz,xx1,yy1,zz1,bord,bord_rg,stepr3(3),stepr4,eshift | 1 Warning: Unused variable ‘eshift’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:161:26: 161 | real(wp) :: egap, et, etot, grad(3, n), sigma(3, 3) | 1 Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:180:47: 180 | character(len=:),allocatable :: extension, fin_name | 1 Warning: Unused variable ‘extension’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:145:38: 145 | type(TGFFCalculator) :: gff_calc | 1 Warning: Unused variable ‘gff_calc’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:168:47: 168 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1 Warning: Unused variable ‘ichr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:134:84: 134 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr | 1 Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:167:45: 167 | integer :: itemp = 64, iopt = 96, iprob = 30, ifinal = 31 | 1 Warning: Unused variable ‘iprob’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:168:61: 168 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1 Warning: Unused variable ‘iscreen’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:70: 132 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:168:22: 168 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1 Warning: Unused variable ‘itopo’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:42: 132 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:134:49: 134 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr | 1 Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:134:55: 134 | integer :: m1, m2, m3, l, nn, ndim, ll, kkk, kkkk, mfrag, maxlow, nclust, ierr | 1 Warning: Unused variable ‘kkkk’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:60: 132 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘maxs’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:139:25: 139 | integer :: maxstruc | 1 Warning: Unused variable ‘maxstruc’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:178:23: 178 | integer :: minpos | 1 Warning: Unused variable ‘minpos’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:30: 132 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘nang’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:34: 132 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘nr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:46: 132 | integer :: i, j, k, nang, nr, ii, jj, ns, icycle, maxs, iseed(2) | 1 Warning: Unused variable ‘ns’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:150:44: 150 | character(len=:), allocatable :: pfile | 1 Warning: Unused variable ‘pfile’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:28: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:131:20: 131 | real*4 :: r4 | 1 Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:43: 129 | real(wp) :: rmsd(n_opt*(n_opt + 1)/2) | 1 Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:68: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:72: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:176:23: 176 | real(wp) :: tmp_e | 1 Warning: Unused variable ‘tmp_e’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:64: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:138:25: 138 | logical :: tooclose | 1 Warning: Unused variable ‘tooclose’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:146:49: 146 | type(TGFFTopology) :: topo_backup, topo_xTB | 1 Warning: Unused variable ‘topo_xtb’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:76: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:80: 127 | real(wp) :: r1, r2, r3, a1, a2, a3, av, sig, epq, tmpx(15), t0, t1, w0, w1 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:140:35: 140 | character(len=100) :: warning | 1 Warning: Unused variable ‘warning’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90: In function ‘__xtb_docking_search_nci_MOD_docking_search’: ../src/docking/search_nci.f90:656:16: warning: ‘bestsofar’ may be used uninitialized [-Wmaybe-uninitialized] 656 | if (rprob(1)*au .lt. bestsofar) then | ^ ../src/docking/search_nci.f90:124:68: note: ‘bestsofar’ was declared here 124 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar | ^ ../src/docking/search_nci.f90:241:60: warning: ‘.fnv’ may be used uninitialized [-Wmaybe-uninitialized] 241 | call newCalculator(env, comb, calc, fnv, restart, acc) | ^ ../src/docking/search_nci.f90:1040:27: note: ‘.fnv’ was declared here 1040 | end subroutine sortxyz_e | ^ ../src/docking/search_nci.f90:937:64: warning: ‘xyz_pocket.offset’ may be used uninitialized [-Wmaybe-uninitialized] 937 | xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k) | ^ ../src/docking/search_nci.f90:170:50: note: ‘xyz_pocket.offset’ was declared here 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^ ../src/docking/search_nci.f90:937:64: warning: ‘xyz_pocket.dim[2].stride’ may be used uninitialized [-Wmaybe-uninitialized] 937 | xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k) | ^ ../src/docking/search_nci.f90:170:50: note: ‘xyz_pocket.dim[2].stride’ was declared here 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^ [337/379] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o libxtb.so.6.7.1.p/src_api_interface.f90.o libxtb.so.6.7.1.p/src_api_results.f90.o libxtb.so.6.7.1.p/src_api_utils.f90.o libxtb.so.6.7.1.p/src_api_version.f90.o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o libxtb.so.6.7.1.p/src_dipro_version.f90.o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o libxtb.so.6.7.1.p/src_dipro_output.f90.o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.1.p/src_disp_dftd3.f.o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.1.p/src_disp_encharges.f90.o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.1.p/src_io_reader.f90.o libxtb.so.6.7.1.p/src_io_writer.f90.o libxtb.so.6.7.1.p/src_iff_calculator.f90.o libxtb.so.6.7.1.p/src_iff_data.f90.o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.1.p/src_main_defaults.f90.o libxtb.so.6.7.1.p/src_main_geometry.f90.o libxtb.so.6.7.1.p/src_main_json.F90.o libxtb.so.6.7.1.p/src_main_property.F90.o libxtb.so.6.7.1.p/src_main_setup.f90.o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o libxtb.so.6.7.1.p/src_mctc_convert.f90.o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o libxtb.so.6.7.1.p/src_mctc_io.f90.o libxtb.so.6.7.1.p/src_mctc_math.f90.o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o libxtb.so.6.7.1.p/src_mctc_resize.f90.o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o libxtb.so.6.7.1.p/src_mctc_search.f90.o libxtb.so.6.7.1.p/src_mctc_sort.f90.o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o libxtb.so.6.7.1.p/src_mctc_systools.F90.o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o libxtb.so.6.7.1.p/src_mctc_version.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o libxtb.so.6.7.1.p/src_mctc_blas.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.1.p/src_mctc_error.f90.o libxtb.so.6.7.1.p/src_mctc_signal.c.o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o libxtb.so.6.7.1.p/src_param_paulingen.f90.o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o libxtb.so.6.7.1.p/src_ptb_param.F90.o libxtb.so.6.7.1.p/src_ptb_data.f90.o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o libxtb.so.6.7.1.p/src_locmode.f90.o libxtb.so.6.7.1.p/src_lopt.f90.o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o libxtb.so.6.7.1.p/src_makel.f90.o libxtb.so.6.7.1.p/src_matinv.f90.o libxtb.so.6.7.1.p/src_mdoptim.f90.o libxtb.so.6.7.1.p/src_metadynamic.f90.o libxtb.so.6.7.1.p/src_modef.f90.o libxtb.so.6.7.1.p/src_model_hessian.f90.o libxtb.so.6.7.1.p/src_neighbor.f90.o libxtb.so.6.7.1.p/src_onetri.f90.o libxtb.so.6.7.1.p/src_oniom.f90.o libxtb.so.6.7.1.p/src_optimizer.f90.o libxtb.so.6.7.1.p/src_pbc.f90.o libxtb.so.6.7.1.p/src_pbc_tools.f90.o libxtb.so.6.7.1.p/src_peeq_module.f90.o libxtb.so.6.7.1.p/src_pocketscan.f90.o libxtb.so.6.7.1.p/src_pqn.f90.o libxtb.so.6.7.1.p/src_printmold.f90.o libxtb.so.6.7.1.p/src_printout.f90.o libxtb.so.6.7.1.p/src_prmat.f90.o libxtb.so.6.7.1.p/src_pseudodiag.f90.o libxtb.so.6.7.1.p/src_qpot.f90.o libxtb.so.6.7.1.p/src_qsort.f90.o libxtb.so.6.7.1.p/src_rdcoord2.f90.o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o libxtb.so.6.7.1.p/src_readin.f90.o libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o [338/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [339/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_dock.f90.o -c ../src/prog/dock.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/prog/dock.f90:31:7: 31 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/dock.f90:175:17: 175 | molA%uhf = uhf(1) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/prog/dock.f90:176:17: 176 | molB%uhf = uhf(2) | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../src/prog/dock.f90:1047:36: 1047 | subroutine get_attractive_pot(env,comb) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/prog/dock.f90:1003:35: 1003 | subroutine get_repulsive_pot(env,xyz,comb) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/prog/dock.f90:959:22: 959 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:954:18: 954 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:956:19: 956 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:957:19: 957 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:950:41: 950 | character(len=:),allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:952:45: 952 | character(len=:),allocatable :: newname | 1 Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:951:41: 951 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:873:22: 873 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:866:18: 866 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:868:19: 868 | integer :: ic | 1 Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:869:19: 869 | integer :: ie | 1 Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:861:42: 861 | character(len=:), allocatable :: key | 1 Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:862:42: 862 | character(len=:), allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:338:29: 338 | integer :: nFlags, idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:24: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1 Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:95:44: 95 | integer :: nFiles, ftypeA, ftypeB, ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:106:21: 106 | integer :: i, j, k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:106:24: 106 | integer :: i, j, k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:32: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:47: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1 Warning: Unused variable ‘zeffqmdff’ declared at (1) [-Wunused-variable] [340/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [341/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/prog/irmod.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/irmod.f90: In function ‘__xtb_prog_ir_MOD_xtbir’: ../src/prog/irmod.f90:111:25: warning: ‘.born’ may be used uninitialized [-Wmaybe-uninitialized] 111 | call reader%open(born) | ^ ../src/prog/irmod.f90:240:21: note: ‘.born’ was declared here 240 | end subroutine preigf | ^ [342/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_main.F90.o -c ../src/prog/main.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] ../src/prog/main.F90:22:7: 22 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/main.F90:1336:27: 1336 | integer :: idum, ndum | 1 Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:127:36: 127 | type(chrg_parameter) :: chrgeq | 1 Warning: Unused variable ‘chrgeq’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:203:26: 203 | logical :: epr, diff, murks | 1 Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:193:22: 193 | real(wp) :: dum5, egap, etot, ipeashift | 1 Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:165:49: 165 | real(wp), allocatable :: dumdumdum(:, :, :) | 1 Warning: Unused variable ‘dumdumdum’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:203:20: 203 | logical :: epr, diff, murks | 1 Warning: Unused variable ‘epr’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:202:19: 202 | logical :: ex, okbas | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:209:24: 209 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:51: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1 Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:162:36: 162 | type(TxTBParameter) :: globpar | 1 Warning: Unused variable ‘globpar’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:207:26: 207 | logical :: newreader | 1 Warning: Unused variable ‘newreader’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:214:22: 214 | integer :: nproc | 1 Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:202:26: 202 | logical :: ex, okbas | 1 Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:213:41: 213 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1 Warning: Unused variable ‘omp_get_num_threads’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:213:61: 213 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1 Warning: Unused variable ‘omp_get_thread_num’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:166:35: 166 | real(wp), allocatable :: q(:) | 1 Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:167:36: 167 | real(wp), allocatable :: ql(:) | 1 Warning: Unused variable ‘ql’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:168:36: 168 | real(wp), allocatable :: qr(:) | 1 Warning: Unused variable ‘qr’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:26: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1 Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:30: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1 Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:213:20: 213 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1 Warning: Unused variable ‘tid’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:34: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1 Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:38: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/prog/main.F90: In function ‘__xtb_prog_main_MOD_xtbmain’: ../src/prog/main.F90:910:48: warning: ‘ip’ may be used uninitialized [-Wmaybe-uninitialized] 910 | vomega = (ip + ea)**2 / (8 * (ip - ea)) | ^ ../src/prog/main.F90:196:24: note: ‘ip’ was declared here 196 | real(wp) :: ea, ip | ^ [343/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [344/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/prog/thermo.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [345/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/prog/topology.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] ../src/prog/topology.f90:149:45: 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] [346/379] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_primary.f90.o -c ../src/prog/primary.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [347/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/molstock.f90.o -c ../test/unit/molstock.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [348/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_ptb.F90.o -c ../test/unit/test_ptb.F90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] [349/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_atomlist.f90.o -c ../test/unit/test_atomlist.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_atomlist.f90:108:34: 108 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:93:42: 93 | character(len=:), allocatable :: string | 1 Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:82:34: 82 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:81:42: 81 | character(len=:), allocatable :: string | 1 Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:70:34: 70 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:69:42: 69 | character(len=:), allocatable :: string | 1 Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:57:34: 57 | integer, allocatable :: list(:) | 1 Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:56:42: 56 | character(len=:), allocatable :: string | 1 Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] [350/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_coordinationnumber.f90.o -c ../test/unit/test_coordinationnumber.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [351/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_coulomb.f90.o -c ../test/unit/test_coulomb.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_coulomb.f90:1507:18: 1507 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:1335:18: 1335 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:1174:18: 1174 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:895:18: 895 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:697:18: 697 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:437:18: 437 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:263:18: 263 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:94:18: 94 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] [352/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_dftd3.f90.o -c ../test/unit/test_dftd3.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_dftd3.f90:664:32: 664 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:661:53: 661 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1 Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:488:32: 488 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:485:53: 485 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1 Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:298:32: 298 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:295:53: 295 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1 Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:113:32: 113 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] [353/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_dftd4.f90.o -c ../test/unit/test_dftd4.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_dftd4.f90:741:58: 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1 Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:741:45: 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1 Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:733:32: 733 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:741:32: 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1 Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:730:53: 730 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1 Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:558:58: 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1 Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:558:45: 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1 Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:550:32: 550 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:558:32: 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1 Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:547:53: 547 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1 Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:335:32: 335 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:332:53: 332 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1 Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:120:32: 120 | real(wp) :: er, el, eps(3, 3) | 1 Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] [354/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_docking.f90.o -c ../test/unit/test_docking.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_docking.f90:67:19: 67 | integer :: at(n) | 1 Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:73:40: 73 | type(TMolecule) :: molA,molB,comb | 1 Warning: Unused variable ‘comb’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:79:20: 79 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:75:18: 75 | integer :: i, j, k | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:75:21: 75 | integer :: i, j, k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:68:23: 68 | real(wp) :: xyz(3,n) | 1 Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] [355/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_eeq.f90.o -c ../test/unit/test_eeq.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_eeq.f90:554:35: 554 | real(wp),allocatable :: fgb(:,:),fhb(:) | 1 Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../test/unit/test_eeq.f90:554:42: 554 | real(wp),allocatable :: fgb(:,:),fhb(:) | 1 Warning: Unused variable ‘fhb’ declared at (1) [-Wunused-variable] ../test/unit/test_eeq.f90:185:21: 185 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../test/unit/test_eeq.f90:77:21: 77 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [356/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_gfn0.f90.o -c ../test/unit/test_gfn0.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfn0.f90:102:37: 102 | logical :: okpar,okbas,exist,diff | 1 Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] [357/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_gfn1.f90.o -c ../test/unit/test_gfn1.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfn1.f90:795:18: 795 | integer :: iMol | 1 Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] ../test/unit/test_gfn1.f90:535:29: 535 | type(tb_pcem) :: pcem | 1 Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] ../test/unit/test_gfn1.f90:543:26: 543 | real(wp) :: stress(3,3) | 1 Warning: Unused variable ‘stress’ declared at (1) [-Wunused-variable] ../test/unit/test_gfn1.f90:100:31: 100 | logical :: okpar,okbas,diff,exitRun | 1 Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] [358/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_gfn2.f90.o -c ../test/unit/test_gfn2.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfn2.f90:1014:18: 1014 | integer :: iMol | 1 Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] [359/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_gfnff.f90.o -c ../test/unit/test_gfnff.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfnff.f90:261:20: 261 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:258:38: 258 | character(len=:),allocatable :: fnv | 1 Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:259:19: 259 | integer :: ipar | 1 Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:176:20: 176 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:173:38: 173 | character(len=:),allocatable :: fnv | 1 Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:174:19: 174 | integer :: ipar | 1 Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:94:20: 94 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:90:38: 90 | character(len=:),allocatable :: fnv | 1 Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:91:19: 91 | integer :: ipar | 1 Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90: In function ‘__test_gfnff_MOD_test_gfnff_pbc’: ../test/unit/test_gfnff.f90:692:25: warning: ‘mol.sym.offset’ is used uninitialized [-Wuninitialized] 692 | type(TMolecule) :: mol | ^ ../test/unit/test_gfnff.f90:692:25: note: ‘mol’ declared here 692 | type(TMolecule) :: mol | ^ ../test/unit/test_gfnff.f90:692:25: warning: ‘mol’ is used uninitialized [-Wuninitialized] 692 | type(TMolecule) :: mol | ^ ../test/unit/test_gfnff.f90:692:25: note: ‘mol’ declared here 692 | type(TMolecule) :: mol | ^ [360/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_hessian.f90.o -c ../test/unit/test_hessian.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [361/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_iff.f90.o -c ../test/unit/test_iff.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [362/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_latticepoint.f90.o -c ../test/unit/test_latticepoint.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [363/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_molecule.f90.o -c ../test/unit/test_molecule.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [364/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_oniom.f90.o -c ../test/unit/test_oniom.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_oniom.f90:282:38: 282 | integer,allocatable :: idx_orig(:) | 1 Warning: Unused variable ‘idx_orig’ declared at (1) [-Wunused-variable] ../test/unit/test_oniom.f90:275:37: 275 | type(TMolecule) :: mol, inner_mol | 1 Warning: Unused variable ‘inner_mol’ declared at (1) [-Wunused-variable] ../test/unit/test_oniom.f90:281:40: 281 | real(wp),allocatable :: jacobian(:,:) | 1 Warning: Unused variable ‘jacobian’ declared at (1) [-Wunused-variable] [365/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_dipro.f90.o -c ../test/unit/test_dipro.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [366/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_pbc_tools.f90.o -c ../test/unit/test_pbc_tools.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [367/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_peeq.f90.o -c ../test/unit/test_peeq.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_peeq.f90:146:13: 146 | wfn%nel = idint(sum(mol%z)) - mol%chrg | 1 Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] ../test/unit/test_peeq.f90:110:25: 110 | logical :: okbas,diff | 1 Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] [368/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_repulsion.f90.o -c ../test/unit/test_repulsion.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_repulsion.f90:218:18: 218 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_repulsion.f90:86:18: 86 | logical :: fail | 1 Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] [369/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_symmetry.f90.o -c ../test/unit/test_symmetry.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [370/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_tblite.f90.o -c ../test/unit/test_tblite.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_tblite.f90:238:35: 238 | subroutine test_gfn1_mindless_basic(error) | ^ Warning: ‘test_gfn1_mindless_basic’ defined but not used [-Wunused-function] [371/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_thermo.f90.o -c ../test/unit/test_thermo.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_thermo.f90:242:19: 242 | real(wp) :: etot, htot, gtot | 1 Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] ../test/unit/test_thermo.f90:71:38: 71 | real(wp) :: eval3(3), coord3(3,nat) | 1 Warning: Unused variable ‘coord3’ declared at (1) [-Wunused-variable] ../test/unit/test_thermo.f90:71:23: 71 | real(wp) :: eval3(3), coord3(3,nat) | 1 Warning: Unused variable ‘eval3’ declared at (1) [-Wunused-variable] [372/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_vertical.f90.o -c ../test/unit/test_vertical.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [373/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_wsc.f90.o -c ../test/unit/test_wsc.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [374/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/test_cpx.f90.o -c ../test/unit/test_cpx.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_cpx.f90:39:37: 39 | type(err_type), allocatable :: err | 1 Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../test/unit/test_cpx.f90:69:17: 69 | integer :: ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [375/379] gfortran -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-14.2.1 -I/usr/include/dftd4/gcc-14.2.1 -I/usr/include/test-drive/GNU-14.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jtest/unit/tester.p -o test/unit/tester.p/main.f90.o -c ../test/unit/main.f90 f951: Warning: Nonexistent include directory ‘/usr/include/mctc-lib/modules’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/multicharge/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-14.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-14.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [376/379] gfortran -o libxtb.so.6.7.1 libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o libxtb.so.6.7.1.p/src_api_interface.f90.o libxtb.so.6.7.1.p/src_api_results.f90.o libxtb.so.6.7.1.p/src_api_utils.f90.o libxtb.so.6.7.1.p/src_api_version.f90.o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o libxtb.so.6.7.1.p/src_dipro_version.f90.o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o libxtb.so.6.7.1.p/src_dipro_output.f90.o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.1.p/src_disp_dftd3.f.o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.1.p/src_disp_encharges.f90.o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.1.p/src_io_reader.f90.o libxtb.so.6.7.1.p/src_io_writer.f90.o libxtb.so.6.7.1.p/src_iff_calculator.f90.o libxtb.so.6.7.1.p/src_iff_data.f90.o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.1.p/src_main_defaults.f90.o libxtb.so.6.7.1.p/src_main_geometry.f90.o libxtb.so.6.7.1.p/src_main_json.F90.o libxtb.so.6.7.1.p/src_main_property.F90.o libxtb.so.6.7.1.p/src_main_setup.f90.o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o libxtb.so.6.7.1.p/src_mctc_convert.f90.o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o libxtb.so.6.7.1.p/src_mctc_io.f90.o libxtb.so.6.7.1.p/src_mctc_math.f90.o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o libxtb.so.6.7.1.p/src_mctc_resize.f90.o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o libxtb.so.6.7.1.p/src_mctc_search.f90.o libxtb.so.6.7.1.p/src_mctc_sort.f90.o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o libxtb.so.6.7.1.p/src_mctc_systools.F90.o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o libxtb.so.6.7.1.p/src_mctc_version.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o libxtb.so.6.7.1.p/src_mctc_blas.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.1.p/src_mctc_error.f90.o libxtb.so.6.7.1.p/src_mctc_signal.c.o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o libxtb.so.6.7.1.p/src_param_paulingen.f90.o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o libxtb.so.6.7.1.p/src_ptb_param.F90.o libxtb.so.6.7.1.p/src_ptb_data.f90.o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o libxtb.so.6.7.1.p/src_locmode.f90.o libxtb.so.6.7.1.p/src_lopt.f90.o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o libxtb.so.6.7.1.p/src_makel.f90.o libxtb.so.6.7.1.p/src_matinv.f90.o libxtb.so.6.7.1.p/src_mdoptim.f90.o libxtb.so.6.7.1.p/src_metadynamic.f90.o libxtb.so.6.7.1.p/src_modef.f90.o libxtb.so.6.7.1.p/src_model_hessian.f90.o libxtb.so.6.7.1.p/src_neighbor.f90.o libxtb.so.6.7.1.p/src_onetri.f90.o libxtb.so.6.7.1.p/src_oniom.f90.o libxtb.so.6.7.1.p/src_optimizer.f90.o libxtb.so.6.7.1.p/src_pbc.f90.o libxtb.so.6.7.1.p/src_pbc_tools.f90.o libxtb.so.6.7.1.p/src_peeq_module.f90.o libxtb.so.6.7.1.p/src_pocketscan.f90.o libxtb.so.6.7.1.p/src_pqn.f90.o libxtb.so.6.7.1.p/src_printmold.f90.o libxtb.so.6.7.1.p/src_printout.f90.o libxtb.so.6.7.1.p/src_prmat.f90.o libxtb.so.6.7.1.p/src_pseudodiag.f90.o libxtb.so.6.7.1.p/src_qpot.f90.o libxtb.so.6.7.1.p/src_qsort.f90.o libxtb.so.6.7.1.p/src_rdcoord2.f90.o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o libxtb.so.6.7.1.p/src_readin.f90.o libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/x86_64-redhat-linux/14 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/14/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/14/../../.. -L/lib -I/usr/lib64/gfortran/modules -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -Wl,--start-group -lflexiblas -fopenmp -pthread /usr/lib64/libmctc-lib.so /usr/lib64/libmulticharge.so /usr/lib64/libdftd4.so -lgfortran -lm -Wl,--end-group ../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:16: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used [377/379] gfortran -o xtb xtb.p/src_prog_argparser.f90.o xtb.p/src_prog_dock.f90.o xtb.p/src_prog_info.f90.o xtb.p/src_prog_irmod.f90.o xtb.p/src_prog_main.F90.o xtb.p/src_prog_primary.f90.o xtb.p/src_prog_submodules.f90.o xtb.p/src_prog_thermo.f90.o xtb.p/src_prog_topology.f90.o -L/usr/lib/gcc/x86_64-redhat-linux/14 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/14/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/14/../../.. -L/lib -I/usr/lib64/gfortran/modules -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -Wl,--start-group libxtb.a -lflexiblas -fopenmp -pthread /usr/lib64/libmctc-lib.so /usr/lib64/libmulticharge.so /usr/lib64/libdftd4.so -lflexiblas -fopenmp -lgfortran -lm -Wl,--end-group ../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:16: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used [378/379] gcc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/x86_64-redhat-linux/14 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/14/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -Wl,--start-group libxtb.a -lflexiblas -fopenmp -pthread /usr/lib64/libmctc-lib.so /usr/lib64/libmulticharge.so /usr/lib64/libdftd4.so -lflexiblas -fopenmp -lgfortran -lm -Wl,--end-group ../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:16: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used In function ‘iniqcn_gfn2’, inlined from ‘iniqcn’ at ../src/iniq.f90:90:46, inlined from ‘newwavefunction.isra’ at ../src/xtb/calculator.f90:464:52: ../src/iniq.f90:284:40: warning: ‘__builtin_memset’ writing between 16 and 17179869176 bytes into a region of size 1 [-Wstringop-overflow=] 284 | allocate( ena(nat), source = 0.0_wp ) | ^ ../src/iniq.f90:284:40: note: destination object of size 1 allocated by ‘malloc’ 284 | allocate( ena(nat), source = 0.0_wp ) | ^ [379/379] gfortran -o test/unit/tester test/unit/tester.p/main.f90.o test/unit/tester.p/molstock.f90.o test/unit/tester.p/test_ptb.F90.o test/unit/tester.p/test_atomlist.f90.o test/unit/tester.p/test_coordinationnumber.f90.o test/unit/tester.p/test_coulomb.f90.o test/unit/tester.p/test_dftd3.f90.o test/unit/tester.p/test_dftd4.f90.o test/unit/tester.p/test_docking.f90.o test/unit/tester.p/test_eeq.f90.o test/unit/tester.p/test_gfn0.f90.o test/unit/tester.p/test_gfn1.f90.o test/unit/tester.p/test_gfn2.f90.o test/unit/tester.p/test_gfnff.f90.o test/unit/tester.p/test_hessian.f90.o test/unit/tester.p/test_iff.f90.o test/unit/tester.p/test_latticepoint.f90.o test/unit/tester.p/test_molecule.f90.o test/unit/tester.p/test_oniom.f90.o test/unit/tester.p/test_dipro.f90.o test/unit/tester.p/test_pbc_tools.f90.o test/unit/tester.p/test_peeq.f90.o test/unit/tester.p/test_repulsion.f90.o test/unit/tester.p/test_symmetry.f90.o test/unit/tester.p/test_tblite.f90.o test/unit/tester.p/test_thermo.f90.o test/unit/tester.p/test_vertical.f90.o test/unit/tester.p/test_wsc.f90.o test/unit/tester.p/test_cpx.f90.o -L/usr/lib/gcc/x86_64-redhat-linux/14 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/14/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/14/../../.. -L/lib -I/usr/lib64/gfortran/modules -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -fPIC -Wl,--start-group libxtb.a -lflexiblas -fopenmp -pthread /usr/lib64/libmctc-lib.so /usr/lib64/libmulticharge.so /usr/lib64/libdftd4.so /usr/lib64/libtest-drive.so -lflexiblas -fopenmp -lgfortran -lm -Wl,--end-group ../src/type/environment.f90:139:49: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:16: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:16: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:16: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used INFO: autodetecting backend as ninja INFO: calculating backend command to run: /usr/bin/ninja -C /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build -j 2 -v + RPM_EC=0 ++ jobs -p + exit 0 Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.ieFMNA + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + '[' /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT '!=' / ']' + rm -rf /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT ++ dirname /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT + mkdir -p /builddir/build/BUILD/xtb-6.7.1-build + mkdir /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd xtb-6.7.1 + DESTDIR=/builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT + /usr/bin/meson install -C redhat-linux-build --no-rebuild Installing libxtb.so.6.7.1 to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/lib64 Installing libxtb.a to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/lib64 Installing xtb to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/bin Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/include/xtb.h to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/include Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/xtb.1 to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/man/man1 Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/xcontrol.7 to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/man/man7 Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/param_gfn0-xtb.txt to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/param_gfn2-xtb.txt to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/param_gfn1-xtb.txt to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/param_gfn1-si-xtb.txt to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/param_ipea-xtb.txt to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/.param_gfnff.xtb to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/assets/config_env.bash to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/assets/config_env.csh to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/xtb Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/assets/xtb.pc to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/lib64/pkgconfig Installing /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/assets/xtb.tcl to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/modules/modulefiles/xtb Installing symlink pointing to libxtb.so.6.7.1 to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/lib64/libxtb.so.6 Installing symlink pointing to libxtb.so.6 to /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/lib64/libxtb.so + rm /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/lib64/libxtb.a + rm -rf /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/modules + mkdir -p /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/etc/profile.d + cat + cat + /usr/bin/find-debuginfo -j2 --strict-build-id -m -i --build-id-seed 6.7.1-1.fc42 --unique-debug-suffix -6.7.1-1.fc42.x86_64 --unique-debug-src-base xtb-6.7.1-1.fc42.x86_64 --run-dwz --dwz-low-mem-die-limit 10000000 --dwz-max-die-limit 110000000 -S debugsourcefiles.list /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1 find-debuginfo: starting Extracting debug info from 2 files DWARF-compressing 2 files sepdebugcrcfix: Updated 2 CRC32s, 0 CRC32s did match. Creating .debug symlinks for symlinks to ELF files Copying sources found by 'debugedit -l' to /usr/src/debug/xtb-6.7.1-1.fc42.x86_64 cpio: redhat-linux-build/param_alpb_acetone.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_acetonitrile.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_aniline.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_benzaldehyde.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_benzene.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_ch2cl2.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_chcl3.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_cs2.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_dioxane.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_dmf.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_dmso.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_ethanol.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_ether.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_ethylacetate.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_furane.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_hexadecane.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_hexane.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_methanol.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_nitromethane.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_octanol.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_phenol.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_thf.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_toluene.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_water.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_alpb_woctanol.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_cosmo.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_cosmo_inf.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_acetone.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_acetonitrile.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_benzene.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_ch2cl2.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_chcl3.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_cs2.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_dmf.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_dmso.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_ether.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_h2o.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_methanol.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_nhexan.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_thf.fh: Cannot stat: No such file or directory cpio: redhat-linux-build/param_gbsa_toluene.fh: Cannot stat: No such file or directory 13778 blocks find-debuginfo: done + /usr/lib/rpm/check-buildroot + /usr/lib/rpm/redhat/brp-ldconfig + /usr/lib/rpm/brp-compress + /usr/lib/rpm/redhat/brp-strip-lto /usr/bin/strip + /usr/lib/rpm/brp-strip-static-archive /usr/bin/strip + /usr/lib/rpm/check-rpaths + /usr/lib/rpm/redhat/brp-mangle-shebangs mangling shebang in /usr/share/xtb/config_env.bash from /bin/bash to #!/usr/bin/bash mangling shebang in /usr/share/xtb/config_env.csh from /bin/csh to #!/usr/bin/csh + /usr/lib/rpm/brp-remove-la-files + env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j2 + /usr/lib/rpm/redhat/brp-python-hardlink + /usr/bin/add-determinism --brp -j2 /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT Scanned 51 directories and 363 files, processed 0 inodes, 0 modified (0 replaced + 0 rewritten), 0 unsupported format, 0 errors Reading /builddir/build/BUILD/xtb-6.7.1-build/SPECPARTS/rpm-debuginfo.specpart Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.3jY81o + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CFLAGS + CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer ' + export CXXFLAGS + FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FFLAGS + FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules ' + export FCFLAGS + VALAFLAGS=-g + export VALAFLAGS + RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn' + export RUSTFLAGS + LDFLAGS='-Wl,-z,relro -Wl,--as-needed -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes ' + export LDFLAGS + LT_SYS_LIBRARY_PATH=/usr/lib64: + export LT_SYS_LIBRARY_PATH + CC=gcc + export CC + CXX=g++ + export CXX + cd xtb-6.7.1 ++ hostname + export HOSTNAME=13b52533e18344a28aefa160e3dbc276 + HOSTNAME=13b52533e18344a28aefa160e3dbc276 + export OMP_NUM_THREADS=1 + OMP_NUM_THREADS=1 + /usr/bin/meson test -C redhat-linux-build --num-processes 2 --print-errorlogs --timeout-multiplier=10 ninja: Entering directory `/builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build' ninja: no work to do. 1/33 xtb:unit / atomlist OK 0.02s 2/33 xtb / C API OK 0.11s 3/33 xtb:unit / coordinationnumber OK 0.10s 4/33 xtb:unit / coulomb OK 0.64s 5/33 xtb:unit / dftd3 OK 1.28s 6/33 xtb:unit / docking OK 0.17s 7/33 xtb:unit / eeq OK 0.08s 8/33 xtb:unit / gfn0 OK 0.34s 9/33 xtb:unit / dftd4 OK 1.32s 10/33 xtb:unit / gfn2 OK 2.14s 11/33 xtb:unit / gfn1 OK 2.65s 12/33 xtb:unit / hessian OK 0.05s 13/33 xtb:unit / iff OK 0.16s 14/33 xtb:unit / latticepoint OK 0.02s 15/33 xtb:unit / molecule OK 0.02s 16/33 xtb:unit / oniom OK 0.06s 17/33 xtb:unit / dipro OK 0.02s 18/33 xtb:unit / pbc-tools OK 0.02s 19/33 xtb:unit / peeq OK 0.15s 20/33 xtb:unit / repulsion OK 0.36s 21/33 xtb:unit / symmetry OK 0.07s 22/33 xtb:unit / tblite OK 0.02s 23/33 xtb:unit / thermo OK 0.02s 24/33 xtb:unit / vertical OK 0.05s 25/33 xtb:unit / wsc OK 0.02s 26/33 xtb:unit / cpx OK 0.02s 27/33 xtb:unit / ptb OK 0.02s 28/33 xtb / Argparser print version OK 0.02s 29/33 xtb / Argparser print help OK 0.02s 30/33 xtb / Argparser print license OK 0.02s 31/33 xtb / Argparser no arguments EXPECTEDFAIL 0.10s exit status 1 32/33 xtb / Info OK 0.03s 33/33 xtb:unit / gfnff OK 7.21s Ok: 32 Expected Fail: 1 Fail: 0 Unexpected Pass: 0 Skipped: 0 Timeout: 0 Full log written to /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/redhat-linux-build/meson-logs/testlog.txt + RPM_EC=0 ++ jobs -p + exit 0 Processing files: xtb-6.7.1-1.fc42.x86_64 Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.WWSR6I + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + cd xtb-6.7.1 + DOCDIR=/builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/doc/xtb + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export DOCDIR + /usr/bin/mkdir -p /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/doc/xtb + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/README.md /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/doc/xtb + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/CONTRIBUTING.md /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/doc/xtb + RPM_EC=0 ++ jobs -p + exit 0 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.CJfvVf + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + cd xtb-6.7.1 + LICENSEDIR=/builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/COPYING /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/COPYING.LESSER /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/README.md /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb + RPM_EC=0 ++ jobs -p + exit 0 Provides: xtb = 6.7.1-1.fc42 xtb(x86-64) = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.34)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_ABI_DT_RELR)(64bit) libflexiblas.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.0)(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.5()(64bit) libgfortran.so.5(GFORTRAN_10)(64bit) libgfortran.so.5(GFORTRAN_8)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(GOMP_4.5)(64bit) libgomp.so.1(GOMP_5.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.2.5)(64bit) libm.so.6(GLIBC_2.29)(64bit) libmctc-lib.so.0()(64bit) libmvec.so.1()(64bit) libmvec.so.1(GLIBC_2.22)(64bit) libmvec.so.1(GLIBC_2.35)(64bit) rtld(GNU_HASH) Processing files: xtb-data-6.7.1-1.fc42.noarch Provides: xtb-data = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: /usr/bin/bash /usr/bin/csh Processing files: xtb-libs-6.7.1-1.fc42.x86_64 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.nGXWGc + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + cd xtb-6.7.1 + LICENSEDIR=/builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb-libs + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb-libs + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/COPYING /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb-libs + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/COPYING.LESSER /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb-libs + cp -pr /builddir/build/BUILD/xtb-6.7.1-build/xtb-6.7.1/README.md /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr/share/licenses/xtb-libs + RPM_EC=0 ++ jobs -p + exit 0 Provides: libxtb.so.6()(64bit) xtb-libs = 6.7.1-1.fc42 xtb-libs(x86-64) = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_2.7)(64bit) libc.so.6(GLIBC_ABI_DT_RELR)(64bit) libflexiblas.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.0)(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.5()(64bit) libgfortran.so.5(GFORTRAN_10)(64bit) libgfortran.so.5(GFORTRAN_8)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(GOMP_4.5)(64bit) libgomp.so.1(GOMP_5.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.2.5)(64bit) libm.so.6(GLIBC_2.29)(64bit) libmctc-lib.so.0()(64bit) libmvec.so.1()(64bit) libmvec.so.1(GLIBC_2.22)(64bit) libmvec.so.1(GLIBC_2.35)(64bit) rtld(GNU_HASH) Processing files: xtb-devel-6.7.1-1.fc42.x86_64 Provides: pkgconfig(xtb) = 6.7.1 xtb-devel = 6.7.1-1.fc42 xtb-devel(x86-64) = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: /usr/bin/pkg-config libxtb.so.6()(64bit) Processing files: xtb-debugsource-6.7.1-1.fc42.x86_64 Provides: xtb-debugsource = 6.7.1-1.fc42 xtb-debugsource(x86-64) = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: xtb-debuginfo-6.7.1-1.fc42.x86_64 Provides: debuginfo(build-id) = cc0816b92acd551901231f9102864c6e12199beb xtb-debuginfo = 6.7.1-1.fc42 xtb-debuginfo(x86-64) = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: xtb-debugsource(x86-64) = 6.7.1-1.fc42 Processing files: xtb-libs-debuginfo-6.7.1-1.fc42.x86_64 Provides: debuginfo(build-id) = 4af278397c424a2fc7cd021e990d0b856a28dc88 libxtb.so.6.7.1-6.7.1-1.fc42.x86_64.debug()(64bit) xtb-libs-debuginfo = 6.7.1-1.fc42 xtb-libs-debuginfo(x86-64) = 6.7.1-1.fc42 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: xtb-debugsource(x86-64) = 6.7.1-1.fc42 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT Wrote: /builddir/build/RPMS/xtb-debuginfo-6.7.1-1.fc42.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-libs-debuginfo-6.7.1-1.fc42.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-libs-6.7.1-1.fc42.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-debugsource-6.7.1-1.fc42.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-data-6.7.1-1.fc42.noarch.rpm Wrote: /builddir/build/RPMS/xtb-devel-6.7.1-1.fc42.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-6.7.1-1.fc42.x86_64.rpm Executing(rmbuild): /bin/sh -e /var/tmp/rpm-tmp.hR428D + umask 022 + cd /builddir/build/BUILD/xtb-6.7.1-build + test -d /builddir/build/BUILD/xtb-6.7.1-build + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w /builddir/build/BUILD/xtb-6.7.1-build + rm -rf /builddir/build/BUILD/xtb-6.7.1-build + RPM_EC=0 ++ jobs -p + exit 0 Finish: rpmbuild xtb-6.7.1-1.fc42.src.rpm Finish: build phase for xtb-6.7.1-1.fc42.src.rpm INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-rawhide-x86_64-1729053753.442055/root/var/log/dnf5.log INFO: Done(/var/lib/copr-rpmbuild/results/xtb-6.7.1-1.fc42.src.rpm) Config(child) 4 minutes 51 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run Running RPMResults tool Package info: { "packages": [ { "name": "xtb-debugsource", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "x86_64" }, { "name": "xtb-devel", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "x86_64" }, { "name": "xtb", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "x86_64" }, { "name": "xtb-data", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "noarch" }, { "name": "xtb-libs", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "x86_64" }, { "name": "xtb-libs-debuginfo", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "x86_64" }, { "name": "xtb-debuginfo", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "x86_64" }, { "name": "xtb", "epoch": null, "version": "6.7.1", "release": "1.fc42", "arch": "src" } ] } RPMResults finished