Warning: Permanently added '2620:52:3:1:dead:beef:cafe:c190' (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/9804513-fedora-rawhide-x86_64 --chroot fedora-rawhide-x86_64 Version: 1.6 PID: 8164 Logging PID: 8166 Task: {'allow_user_ssh': False, 'appstream': False, 'background': True, 'build_id': 9804513, 'buildroot_pkgs': [], 'chroot': 'fedora-rawhide-x86_64', 'enable_net': False, 'fedora_review': False, 'git_hash': '8be72e0bd8992414a6c829629e78ab5886ac8a00', 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/mtasaka/rubydep-heavypkg-40-01/xtb', 'isolation': 'default', 'memory_reqs': 2048, 'package_name': 'xtb', 'package_version': '6.7.1-5', 'project_dirname': 'rubydep-heavypkg-40-01', 'project_name': 'rubydep-heavypkg-40-01', 'project_owner': 'mtasaka', 'repo_priority': None, 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/mtasaka/rubydep-heavypkg-40-01/fedora-rawhide-x86_64/', 'id': 'copr_base', 'name': 'Copr repository', 'priority': None}, {'baseurl': 'https://download.copr.fedorainfracloud.org/results/mtasaka/ruby-40-01/fedora-rawhide-x86_64/', 'id': 'copr_mtasaka_ruby_40_01', 'name': 'Additional repo copr_mtasaka_ruby_40_01'}, {'baseurl': 'https://download.copr.fedorainfracloud.org/results/mtasaka/rubygems-40-firstboot-01/fedora-rawhide-x86_64/', 'id': 'copr_mtasaka_rubygems_40_firstboot_01', 'name': 'Additional repo copr_mtasaka_rubygems_40_firstboot_01'}, {'baseurl': 'https://download.copr.fedorainfracloud.org/results/mtasaka/rubygems-40-all-01/fedora-rawhide-x86_64/', 'id': 'copr_mtasaka_rubygems_40_all_01', 'name': 'Additional repo copr_mtasaka_rubygems_40_all_01'}], 'sandbox': 'mtasaka/rubydep-heavypkg-40-01--mtasaka', 'source_json': {}, 'source_type': None, 'ssh_public_keys': None, 'storage': 0, 'submitter': 'mtasaka', 'tags': [], 'task_id': '9804513-fedora-rawhide-x86_64', 'timeout': 172800, 'uses_devel_repo': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/mtasaka/rubydep-heavypkg-40-01/xtb /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb --depth 500 --no-single-branch --recursive cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/mtasaka/rubydep-heavypkg-40-01/xtb', '/var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb', '--depth', '500', '--no-single-branch', '--recursive'] cwd: . rc: 0 stdout: stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb'... Running: git checkout 8be72e0bd8992414a6c829629e78ab5886ac8a00 -- cmd: ['git', 'checkout', '8be72e0bd8992414a6c829629e78ab5886ac8a00', '--'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb rc: 0 stdout: stderr: Note: switching to '8be72e0bd8992414a6c829629e78ab5886ac8a00'. 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 8be72e0 automatic import of xtb Running: dist-git-client sources cmd: ['dist-git-client', 'sources'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/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/mtasaka/rubydep-heavypkg-40-01/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 13.9M 0 --:--:-- --:--:-- --:--:-- 14.0M INFO: Reading stdout from command: md5sum xtb-6.7.1.tar.gz tail: /var/lib/copr-rpmbuild/main.log: file truncated Running (timeout=172800): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb/xtb.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1763362812.990215 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 6.5 starting (python version = 3.13.7, NVR = mock-6.5-1.fc42), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb/xtb.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1763362812.990215 -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-a6d15m__/xtb/xtb.spec) Config(fedora-rawhide-x86_64) Start: clean chroot Finish: clean chroot Mock Version: 6.5 INFO: Mock Version: 6.5 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1763362812.990215/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 container image: registry.fedoraproject.org/fedora:rawhide INFO: Pulling image: registry.fedoraproject.org/fedora:rawhide INFO: Tagging container image as mock-bootstrap-cd8f08ba-7c9c-4d8e-85c3-3d564c46bbc0 INFO: Checking that 78efa7169fbfa622f8373a9ec519e8f5ef7646104482625718b0a643ccf1db4a image matches host's architecture INFO: Copy content of container 78efa7169fbfa622f8373a9ec519e8f5ef7646104482625718b0a643ccf1db4a to /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1763362812.990215/root INFO: mounting 78efa7169fbfa622f8373a9ec519e8f5ef7646104482625718b0a643ccf1db4a with podman image mount INFO: image 78efa7169fbfa622f8373a9ec519e8f5ef7646104482625718b0a643ccf1db4a as /var/lib/containers/storage/overlay/cc1df06c5f7019cc9a55add0e7506787783d5bad164ae3a714b7f24d8fb4ccbb/merged INFO: umounting image 78efa7169fbfa622f8373a9ec519e8f5ef7646104482625718b0a643ccf1db4a (/var/lib/containers/storage/overlay/cc1df06c5f7019cc9a55add0e7506787783d5bad164ae3a714b7f24d8fb4ccbb/merged) with podman image umount INFO: Removing image mock-bootstrap-cd8f08ba-7c9c-4d8e-85c3-3d564c46bbc0 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_64-1763362812.990215/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-6.0.0-1.fc44.x86_64 rpm-sequoia-1.9.0-2.fc43.x86_64 dnf5-5.3.0.0-2.fc44.x86_64 dnf5-plugins-5.3.0.0-2.fc44.x86_64 Start: installing minimal buildroot with dnf5 Updating and loading repositories: Additional repo copr_mtasaka_rubygems_ 100% | 21.3 KiB/s | 1.5 KiB | 00m00s Additional repo copr_mtasaka_rubygems_ 100% | 21.2 KiB/s | 1.5 KiB | 00m00s Additional repo copr_mtasaka_ruby_40_0 100% | 21.3 KiB/s | 1.5 KiB | 00m00s Copr repository 100% | 117.6 KiB/s | 1.5 KiB | 00m00s fedora 100% | 265.7 KiB/s | 29.5 KiB | 00m00s Repositories loaded. Package Arch Version Repository Size Installing group/module packages: bash x86_64 0:5.3.0-2.fc43 fedora 8.4 MiB bzip2 x86_64 0:1.0.8-21.fc43 fedora 95.3 KiB coreutils x86_64 0:9.8-3.fc44 fedora 5.4 MiB cpio x86_64 0:2.15-6.fc43 fedora 1.1 MiB diffutils x86_64 0:3.12-3.fc43 fedora 1.6 MiB fedora-release-common noarch 0:44-0.251117.00 copr_mtasaka_ruby_40_01 20.6 KiB findutils x86_64 1:4.10.0-6.fc43 fedora 1.8 MiB gawk x86_64 0:5.3.2-2.fc43 fedora 1.8 MiB glibc-minimal-langpack x86_64 0:2.42.9000-11.fc44 fedora 0.0 B grep x86_64 0:3.12-2.fc43 fedora 1.0 MiB gzip x86_64 0:1.14-1.fc44 fedora 397.8 KiB info x86_64 0:7.2-6.fc43 fedora 353.9 KiB patch x86_64 0:2.8-2.fc43 fedora 222.8 KiB redhat-rpm-config noarch 0:343-14.fc44 fedora 183.3 KiB rpm-build x86_64 0:6.0.0-1.fc44 fedora 287.4 KiB sed x86_64 0:4.9-6.fc44 fedora 857.3 KiB shadow-utils x86_64 2:4.18.0-3.fc43 fedora 3.9 MiB tar x86_64 2:1.35-6.fc43 fedora 2.9 MiB unzip x86_64 0:6.0-68.fc44 fedora 390.3 KiB util-linux x86_64 0:2.41.2-7.fc44 fedora 3.5 MiB which x86_64 0:2.23-3.fc43 fedora 83.5 KiB xz x86_64 1:5.8.1-2.fc43 fedora 1.3 MiB Installing dependencies: add-determinism x86_64 0:0.7.2-2.fc44 fedora 2.3 MiB alternatives x86_64 0:1.33-3.fc44 fedora 62.2 KiB ansible-srpm-macros noarch 0:1-18.1.fc43 fedora 35.7 KiB audit-libs x86_64 0:4.1.2-2.fc44 fedora 378.8 KiB binutils x86_64 0:2.45.50-8.fc44 fedora 27.0 MiB build-reproducibility-srpm-macros noarch 0:0.7.2-2.fc44 fedora 1.2 KiB bzip2-libs x86_64 0:1.0.8-21.fc43 fedora 80.6 KiB ca-certificates noarch 0:2025.2.80_v9.0.304-2.fc44 fedora 2.7 MiB coreutils-common x86_64 0:9.8-3.fc44 fedora 11.1 MiB crypto-policies noarch 0:20250714-5.gitcd6043a.fc44 fedora 146.9 KiB curl x86_64 0:8.17.0-3.fc44 fedora 462.2 KiB cyrus-sasl-lib x86_64 0:2.1.28-33.fc44 fedora 2.3 MiB debugedit x86_64 0:5.2-3.fc44 fedora 214.0 KiB dwz x86_64 0:0.16-2.fc43 fedora 287.1 KiB ed x86_64 0:1.22.2-1.fc44 fedora 148.1 KiB efi-srpm-macros noarch 0:6-5.fc44 fedora 40.2 KiB elfutils x86_64 0:0.194-1.fc44 fedora 2.9 MiB elfutils-debuginfod-client x86_64 0:0.194-1.fc44 fedora 84.0 KiB elfutils-default-yama-scope noarch 0:0.194-1.fc44 fedora 1.8 KiB elfutils-libelf x86_64 0:0.194-1.fc44 fedora 1.1 MiB elfutils-libs x86_64 0:0.194-1.fc44 fedora 687.5 KiB fedora-gpg-keys noarch 0:44-0.1 fedora 131.2 KiB fedora-release noarch 0:44-0.251117.00 copr_mtasaka_ruby_40_01 0.0 B fedora-release-identity-basic noarch 0:44-0.251117.00 copr_mtasaka_ruby_40_01 664.0 B fedora-repos noarch 0:44-0.1 fedora 4.9 KiB fedora-repos-rawhide noarch 0:44-0.1 fedora 2.2 KiB file x86_64 0:5.46-8.fc44 fedora 100.2 KiB file-libs x86_64 0:5.46-8.fc44 fedora 11.9 MiB filesystem x86_64 0:3.18-50.fc43 fedora 112.0 B filesystem-srpm-macros noarch 0:3.18-50.fc43 fedora 38.2 KiB fonts-srpm-macros noarch 1:5.0.0-1.fc44 fedora 55.8 KiB forge-srpm-macros noarch 0:0.4.0-3.fc43 fedora 38.9 KiB fpc-srpm-macros noarch 0:1.3-15.fc43 fedora 144.0 B gap-srpm-macros noarch 0:2-1.fc44 fedora 2.1 KiB gdb-minimal x86_64 0:16.3-6.fc44 fedora 13.3 MiB gdbm-libs x86_64 1:1.23-10.fc43 fedora 129.9 KiB ghc-srpm-macros noarch 0:1.9.2-3.fc43 fedora 779.0 B glibc x86_64 0:2.42.9000-11.fc44 fedora 6.8 MiB glibc-common x86_64 0:2.42.9000-11.fc44 fedora 1.0 MiB glibc-gconv-extra x86_64 0:2.42.9000-11.fc44 fedora 7.2 MiB gmp x86_64 1:6.3.0-4.fc44 fedora 815.3 KiB gnat-srpm-macros noarch 0:6-8.fc43 fedora 1.0 KiB gnulib-l10n noarch 0:20241231-1.fc44 fedora 655.0 KiB gnupg2 x86_64 0:2.4.8-4.fc43 fedora 6.5 MiB gnupg2-dirmngr x86_64 0:2.4.8-4.fc43 fedora 618.4 KiB gnupg2-gpg-agent x86_64 0:2.4.8-4.fc43 fedora 671.4 KiB gnupg2-gpgconf x86_64 0:2.4.8-4.fc43 fedora 250.0 KiB gnupg2-keyboxd x86_64 0:2.4.8-4.fc43 fedora 201.4 KiB gnupg2-verify x86_64 0:2.4.8-4.fc43 fedora 348.5 KiB gnutls x86_64 0:3.8.10-5.fc44 fedora 3.8 MiB go-srpm-macros noarch 0:3.8.0-1.fc44 fedora 61.9 KiB gpgverify noarch 0:2.2-3.fc43 fedora 8.7 KiB ima-evm-utils-libs x86_64 0:1.6.2-7.fc44 fedora 60.7 KiB jansson x86_64 0:2.14-3.fc43 fedora 89.1 KiB java-srpm-macros noarch 0:1-7.fc43 fedora 870.0 B json-c x86_64 0:0.18-7.fc43 fedora 82.7 KiB kernel-srpm-macros noarch 0:1.0-27.fc43 fedora 1.9 KiB keyutils-libs x86_64 0:1.6.3-6.fc43 fedora 54.3 KiB krb5-libs x86_64 0:1.21.3-10.fc44 fedora 2.3 MiB libacl x86_64 0:2.3.2-4.fc43 fedora 35.9 KiB libarchive x86_64 0:3.8.2-1.fc44 fedora 955.2 KiB libassuan x86_64 0:2.5.7-4.fc43 fedora 163.8 KiB libattr x86_64 0:2.5.2-6.fc43 fedora 24.4 KiB libblkid x86_64 0:2.41.2-7.fc44 fedora 262.4 KiB libbrotli x86_64 0:1.1.0-10.fc44 fedora 833.3 KiB libcap x86_64 0:2.77-1.fc44 fedora 209.1 KiB libcap-ng x86_64 0:0.8.5-8.fc44 fedora 68.9 KiB libcom_err x86_64 0:1.47.3-3.fc44 fedora 63.1 KiB libcurl x86_64 0:8.17.0-3.fc44 fedora 927.3 KiB libeconf x86_64 0:0.7.9-2.fc43 fedora 64.9 KiB libevent x86_64 0:2.1.12-16.fc43 fedora 883.1 KiB libfdisk x86_64 0:2.41.2-7.fc44 fedora 380.4 KiB libffi x86_64 0:3.5.2-1.fc44 fedora 83.8 KiB libfsverity x86_64 0:1.6-3.fc43 fedora 28.5 KiB libgcc x86_64 0:15.2.1-4.fc44 fedora 266.6 KiB libgcrypt x86_64 0:1.11.2-1.fc44 fedora 1.6 MiB libgomp x86_64 0:15.2.1-4.fc44 fedora 541.6 KiB libgpg-error x86_64 0:1.56-1.fc44 fedora 916.6 KiB libidn2 x86_64 0:2.3.8-2.fc43 fedora 552.5 KiB libksba x86_64 0:1.6.7-4.fc43 fedora 398.5 KiB liblastlog2 x86_64 0:2.41.2-7.fc44 fedora 33.9 KiB libmount x86_64 0:2.41.2-7.fc44 fedora 372.7 KiB libnghttp2 x86_64 0:1.68.0-1.fc44 fedora 162.2 KiB libpkgconf x86_64 0:2.3.0-3.fc43 fedora 78.1 KiB libpsl x86_64 0:0.21.5-6.fc43 fedora 76.4 KiB libselinux x86_64 0:3.9-5.fc44.251117.00 copr_base 193.1 KiB libselinux-utils x86_64 0:3.9-5.fc44.251117.00 copr_base 309.2 KiB libsemanage x86_64 0:3.9-4.fc44 fedora 308.5 KiB libsepol x86_64 0:3.9-2.fc43 fedora 822.0 KiB libsmartcols x86_64 0:2.41.2-7.fc44 fedora 180.5 KiB libssh x86_64 0:0.11.3-1.fc44 fedora 567.1 KiB libssh-config noarch 0:0.11.3-1.fc44 fedora 277.0 B libstdc++ x86_64 0:15.2.1-4.fc44 fedora 2.8 MiB libtasn1 x86_64 0:4.20.0-2.fc43 fedora 176.3 KiB libtool-ltdl x86_64 0:2.5.4-7.fc43 fedora 70.1 KiB libunistring x86_64 0:1.1-10.fc43 fedora 1.7 MiB libusb1 x86_64 0:1.0.29-4.fc44 fedora 171.3 KiB libuuid x86_64 0:2.41.2-7.fc44 fedora 37.3 KiB libverto x86_64 0:0.3.2-11.fc43 fedora 25.4 KiB libxcrypt x86_64 0:4.5.2-1.fc44 fedora 285.3 KiB libxml2 x86_64 0:2.12.10-5.fc44 fedora 1.7 MiB libzstd x86_64 0:1.5.7-3.fc44 fedora 940.3 KiB linkdupes x86_64 0:0.7.2-2.fc44 fedora 838.7 KiB lua-libs x86_64 0:5.4.8-3.fc44 fedora 280.8 KiB lua-srpm-macros noarch 0:1-16.fc43 fedora 1.3 KiB lz4-libs x86_64 0:1.10.0-3.fc43 fedora 161.4 KiB mpfr x86_64 0:4.2.2-2.fc43 fedora 832.8 KiB ncurses-base noarch 0:6.5-7.20250614.fc43 fedora 328.1 KiB ncurses-libs x86_64 0:6.5-7.20250614.fc43 fedora 946.3 KiB nettle x86_64 0:3.10.1-2.fc43 fedora 790.6 KiB npth x86_64 0:1.8-3.fc43 fedora 49.6 KiB ocaml-srpm-macros noarch 0:11-2.fc43 fedora 1.9 KiB openblas-srpm-macros noarch 0:2-20.fc43 fedora 112.0 B openldap x86_64 0:2.6.10-4.fc44 fedora 659.8 KiB openssl-libs x86_64 1:3.5.4-1.fc44 fedora 8.9 MiB p11-kit x86_64 0:0.25.8-1.fc44 fedora 2.3 MiB p11-kit-trust x86_64 0:0.25.8-1.fc44 fedora 446.5 KiB package-notes-srpm-macros noarch 0:0.5-14.fc43 fedora 1.6 KiB pam-libs x86_64 0:1.7.1-3.fc43 fedora 126.8 KiB pcre2 x86_64 0:10.47-1.fc44 fedora 702.6 KiB pcre2-syntax noarch 0:10.47-1.fc44 fedora 281.9 KiB perl-srpm-macros noarch 0:1-60.fc43 fedora 861.0 B pkgconf x86_64 0:2.3.0-3.fc43 fedora 88.5 KiB pkgconf-m4 noarch 0:2.3.0-3.fc43 fedora 14.4 KiB pkgconf-pkg-config x86_64 0:2.3.0-3.fc43 fedora 989.0 B policycoreutils x86_64 0:3.9-5.fc44 fedora 683.5 KiB popt x86_64 0:1.19-9.fc43 fedora 132.8 KiB publicsuffix-list-dafsa noarch 0:20250616-2.fc43 fedora 69.1 KiB pyproject-srpm-macros noarch 0:1.18.5-1.fc44 fedora 1.9 KiB python-srpm-macros noarch 0:3.14-9.fc44 fedora 51.6 KiB qt5-srpm-macros noarch 0:5.15.18-1.fc44 fedora 500.0 B qt6-srpm-macros noarch 0:6.10.0-1.fc44 fedora 464.0 B readline x86_64 0:8.3-2.fc43 fedora 511.7 KiB rpm x86_64 0:6.0.0-1.fc44 fedora 3.1 MiB rpm-build-libs x86_64 0:6.0.0-1.fc44 fedora 268.4 KiB rpm-libs x86_64 0:6.0.0-1.fc44 fedora 933.8 KiB rpm-plugin-selinux x86_64 0:6.0.0-1.fc44 fedora 12.0 KiB rpm-sequoia x86_64 0:1.9.0-2.fc43 fedora 2.5 MiB rpm-sign-libs x86_64 0:6.0.0-1.fc44 fedora 39.7 KiB rust-srpm-macros noarch 0:26.4-1.fc44 fedora 4.8 KiB selinux-policy noarch 0:42.15-1.fc44 fedora 32.0 KiB selinux-policy-targeted noarch 0:42.15-1.fc44 fedora 18.7 MiB setup noarch 0:2.15.0-27.fc44 fedora 724.9 KiB sqlite-libs x86_64 0:3.51.0-1.fc44 fedora 1.5 MiB systemd-libs x86_64 0:258.2-1.fc44 fedora 2.3 MiB systemd-standalone-sysusers x86_64 0:258.2-1.fc44 fedora 293.5 KiB tpm2-tss x86_64 0:4.1.3-8.fc43 fedora 1.6 MiB tree-sitter-srpm-macros noarch 0:0.4.2-1.fc43 fedora 8.3 KiB util-linux-core x86_64 0:2.41.2-7.fc44 fedora 1.5 MiB xxhash-libs x86_64 0:0.8.3-3.fc43 fedora 90.2 KiB xz-libs x86_64 1:5.8.1-2.fc43 fedora 217.8 KiB zig-srpm-macros noarch 0:1-5.fc43 fedora 1.1 KiB zip x86_64 0:3.0-44.fc43 fedora 694.5 KiB zlib-ng-compat x86_64 0:2.2.5-2.fc44 fedora 137.6 KiB zstd x86_64 0:1.5.7-3.fc44 fedora 506.2 KiB Installing groups: Buildsystem building group Transaction Summary: Installing: 177 packages Total size of inbound packages is 67 MiB. Need to download 0 B. After this operation, 219 MiB extra will be used (install 219 MiB, remove 0 B). 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B | 00m00s >>> Already downloaded [170/177] publicsuffix-list-dafsa-0:202 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [171/177] libssh-config-0:0.11.3-1.fc44 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [172/177] selinux-policy-targeted-0:42. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [173/177] policycoreutils-0:3.9-5.fc44. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [174/177] selinux-policy-0:42.15-1.fc44 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [175/177] libselinux-utils-0:3.9-5.fc44 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [176/177] rpm-plugin-selinux-0:6.0.0-1. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [177/177] fedora-release-identity-basic 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded -------------------------------------------------------------------------------- [177/177] Total 100% | 0.0 B/s | 0.0 B | 00m00s Running transaction Importing OpenPGP key 0x6D9F90A6: UserID : "Fedora (44) " Fingerprint: 36F612DCF27F7D1A48A835E4DBFCF71C6D9F90A6 From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-44-primary The key was successfully imported. Importing OpenPGP key 0x6D9F90A6: UserID : "Fedora (44) " Fingerprint: 36F612DCF27F7D1A48A835E4DBFCF71C6D9F90A6 From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-44-primary The key was successfully imported. Importing OpenPGP key 0x31645531: UserID : "Fedora (43) " Fingerprint: C6E7F081CF80E13146676E88829B606631645531 From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-43-primary The key was successfully imported. Importing OpenPGP key 0xF577861E: UserID : "Fedora (45) " Fingerprint: 4F50A6114CD5C6976A7F1179655A4B02F577861E From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-45-primary The key was successfully imported. [ 1/179] Verify package files 100% | 623.0 B/s | 177.0 B | 00m00s >>> Running %pretrans scriptlet: filesystem-0:3.18-50.fc43.x86_64 >>> Finished %pretrans scriptlet: filesystem-0:3.18-50.fc43.x86_64 >>> [RPM] /var/lib/mock/fedora-rawhide-x86_64-1763362812.990215/root/var/cache/dnf/copr_mtasaka_ruby_40_01-95b377472fc30e0f/packages/fedora-release-common-44-0.251117.00.noarch.rpm: Header OpenPGP V4 RSA/SHA256 signature, key ID dfae5adab9cedc54: NOKEY >>> [RPM] /var/lib/mock/fedora-rawhide-x86_64-1763362812.990215/root/var/cache/dnf/copr_base-9425f2033eb37c2b/packages/libselinux-3.9-5.fc44.251117.00.x86_64.rpm: Header OpenPGP V4 RSA/SHA256 signature, key ID 183e9883d2c26bf1: NOKEY [ 2/179] Prepare transaction 100% | 1.5 KiB/s | 177.0 B | 00m00s [ 3/179] Installing libgcc-0:15.2.1-4. 100% | 131.0 MiB/s | 268.3 KiB | 00m00s [ 4/179] Installing fedora-release-ide 100% | 0.0 B/s | 920.0 B | 00m00s [ 5/179] Installing fedora-repos-rawhi 100% | 2.4 MiB/s | 2.4 KiB | 00m00s [ 6/179] Installing fedora-gpg-keys-0: 100% | 19.4 MiB/s | 179.0 KiB | 00m00s [ 7/179] Installing fedora-repos-0:44- 100% | 5.6 MiB/s | 5.7 KiB | 00m00s [ 8/179] Installing fedora-release-com 100% | 12.1 MiB/s | 24.9 KiB | 00m00s [ 9/179] Installing fedora-release-0:4 100% | 8.6 KiB/s | 124.0 B | 00m00s >>> Running sysusers scriptlet: setup-0:2.15.0-27.fc44.noarch >>> Finished sysusers scriptlet: setup-0:2.15.0-27.fc44.noarch >>> Scriptlet output: >>> Creating group 'adm' with GID 4. >>> Creating group 'audio' with GID 63. >>> Creating group 'cdrom' with GID 11. >>> Creating group 'clock' with GID 103. >>> Creating group 'dialout' with GID 18. >>> Creating group 'disk' with GID 6. >>> Creating group 'floppy' with GID 19. >>> Creating group 'ftp' with GID 50. >>> Creating group 'games' with GID 20. >>> Creating group 'input' with GID 104. >>> Creating group 'kmem' with GID 9. >>> Creating group 'kvm' with GID 36. >>> Creating group 'lock' with GID 54. >>> Creating group 'lp' with GID 7. >>> Creating group 'mail' with GID 12. >>> Creating group 'man' with GID 15. >>> Creating group 'mem' with GID 8. >>> Creating group 'nobody' with GID 65534. >>> Creating group 'render' with GID 105. >>> Creating group 'root' with GID 0. >>> Creating group 'sgx' with GID 106. >>> Creating group 'sys' with GID 3. >>> Creating group 'tape' with GID 33. >>> Creating group 'tty' with GID 5. >>> Creating group 'users' with GID 100. >>> Creating group 'utmp' with GID 22. >>> Creating group 'video' with GID 39. >>> Creating group 'wheel' with GID 10. >>> Creating user 'adm' (adm) with UID 3 and GID 4. >>> Creating group 'bin' with GID 1. >>> Creating user 'bin' (bin) with UID 1 and GID 1. >>> Creating group 'daemon' with GID 2. >>> Creating user 'daemon' (daemon) with UID 2 and GID 2. >>> Creating user 'ftp' (FTP User) with UID 14 and GID 50. >>> Creating user 'games' (games) with UID 12 and GID 100. >>> Creating user 'halt' (halt) with UID 7 and GID 0. >>> Creating user 'lp' (lp) with UID 4 and GID 7. >>> Creating user 'mail' (mail) with UID 8 and GID 12. >>> Creating user 'nobody' (Kernel Overflow User) with UID 65534 and GID 65534. >>> Creating user 'operator' (operator) with UID 11 and GID 0. >>> Creating user 'root' (Super User) with UID 0 and GID 0. >>> Creating user 'shutdown' (shutdown) with UID 6 and GID 0. >>> Creating user 'sync' (sync) with UID 5 and GID 0. >>> [ 10/179] Installing setup-0:2.15.0-27. 100% | 37.5 MiB/s | 730.6 KiB | 00m00s >>> [RPM] /etc/hosts created as /etc/hosts.rpmnew [ 11/179] Installing filesystem-0:3.18- 100% | 1.4 MiB/s | 212.8 KiB | 00m00s [ 12/179] Installing libssh-config-0:0. 100% | 796.9 KiB/s | 816.0 B | 00m00s [ 13/179] Installing publicsuffix-list- 100% | 68.2 MiB/s | 69.8 KiB | 00m00s [ 14/179] Installing pkgconf-m4-0:2.3.0 100% | 14.5 MiB/s | 14.8 KiB | 00m00s [ 15/179] Installing pcre2-syntax-0:10. 100% | 138.8 MiB/s | 284.3 KiB | 00m00s [ 16/179] Installing gnulib-l10n-0:2024 100% | 107.7 MiB/s | 661.9 KiB | 00m00s [ 17/179] Installing coreutils-common-0 100% | 242.9 MiB/s | 11.2 MiB | 00m00s [ 18/179] Installing ncurses-base-0:6.5 100% | 38.4 MiB/s | 353.5 KiB | 00m00s [ 19/179] Installing bash-0:5.3.0-2.fc4 100% | 191.6 MiB/s | 8.4 MiB | 00m00s [ 20/179] Installing glibc-common-0:2.4 100% | 53.8 MiB/s | 1.0 MiB | 00m00s [ 21/179] Installing glibc-gconv-extra- 100% | 149.3 MiB/s | 7.3 MiB | 00m00s [ 22/179] Installing glibc-0:2.42.9000- 100% | 145.3 MiB/s | 6.8 MiB | 00m00s [ 23/179] Installing ncurses-libs-0:6.5 100% | 186.1 MiB/s | 952.8 KiB | 00m00s [ 24/179] Installing glibc-minimal-lang 100% | 0.0 B/s | 124.0 B | 00m00s [ 25/179] Installing zlib-ng-compat-0:2 100% | 135.2 MiB/s | 138.4 KiB | 00m00s [ 26/179] Installing bzip2-libs-0:1.0.8 100% | 79.8 MiB/s | 81.7 KiB | 00m00s [ 27/179] Installing libgpg-error-0:1.5 100% | 53.0 MiB/s | 922.5 KiB | 00m00s [ 28/179] Installing libstdc++-0:15.2.1 100% | 284.4 MiB/s | 2.8 MiB | 00m00s [ 29/179] Installing libassuan-0:2.5.7- 100% | 161.7 MiB/s | 165.6 KiB | 00m00s [ 30/179] Installing libgcrypt-0:1.11.2 100% | 262.7 MiB/s | 1.6 MiB | 00m00s [ 31/179] Installing readline-0:8.3-2.f 100% | 167.3 MiB/s | 513.9 KiB | 00m00s [ 32/179] Installing gmp-1:6.3.0-4.fc44 100% | 266.1 MiB/s | 817.5 KiB | 00m00s [ 33/179] Installing xz-libs-1:5.8.1-2. 100% | 213.8 MiB/s | 218.9 KiB | 00m00s [ 34/179] Installing libuuid-0:2.41.2-7 100% | 37.6 MiB/s | 38.5 KiB | 00m00s [ 35/179] Installing popt-0:1.19-9.fc43 100% | 27.2 MiB/s | 139.4 KiB | 00m00s [ 36/179] Installing libzstd-0:1.5.7-3. 100% | 229.9 MiB/s | 941.6 KiB | 00m00s [ 37/179] Installing elfutils-libelf-0: 100% | 280.3 MiB/s | 1.1 MiB | 00m00s [ 38/179] Installing npth-0:1.8-3.fc43. 100% | 49.5 MiB/s | 50.7 KiB | 00m00s [ 39/179] Installing libblkid-0:2.41.2- 100% | 128.7 MiB/s | 263.5 KiB | 00m00s [ 40/179] Installing libxcrypt-0:4.5.2- 100% | 140.6 MiB/s | 288.0 KiB | 00m00s [ 41/179] Installing sqlite-libs-0:3.51 100% | 255.3 MiB/s | 1.5 MiB | 00m00s [ 42/179] Installing libsepol-0:3.9-2.f 100% | 267.9 MiB/s | 822.9 KiB | 00m00s [ 43/179] Installing gnupg2-gpgconf-0:2 100% | 17.6 MiB/s | 252.0 KiB | 00m00s [ 44/179] Installing libattr-0:2.5.2-6. 100% | 24.8 MiB/s | 25.4 KiB | 00m00s [ 45/179] Installing libacl-0:2.3.2-4.f 100% | 35.9 MiB/s | 36.8 KiB | 00m00s [ 46/179] Installing pcre2-0:10.47-1.fc 100% | 229.2 MiB/s | 704.1 KiB | 00m00s [ 47/179] Installing libselinux-0:3.9-5 100% | 94.9 MiB/s | 194.4 KiB | 00m00s [ 48/179] Installing grep-0:3.12-2.fc43 100% | 50.1 MiB/s | 1.0 MiB | 00m00s [ 49/179] Installing sed-0:4.9-6.fc44.x 100% | 40.2 MiB/s | 865.5 KiB | 00m00s [ 50/179] Installing findutils-1:4.10.0 100% | 88.5 MiB/s | 1.9 MiB | 00m00s [ 51/179] Installing libtasn1-0:4.20.0- 100% | 87.0 MiB/s | 178.1 KiB | 00m00s [ 52/179] Installing libunistring-0:1.1 100% | 287.8 MiB/s | 1.7 MiB | 00m00s [ 53/179] Installing libidn2-0:2.3.8-2. 100% | 32.1 MiB/s | 558.7 KiB | 00m00s [ 54/179] Installing crypto-policies-0: 100% | 15.3 MiB/s | 172.0 KiB | 00m00s [ 55/179] Installing xz-1:5.8.1-2.fc43. 100% | 55.5 MiB/s | 1.3 MiB | 00m00s [ 56/179] Installing libmount-0:2.41.2- 100% | 182.5 MiB/s | 373.8 KiB | 00m00s [ 57/179] Installing gnupg2-verify-0:2. 100% | 26.3 MiB/s | 349.9 KiB | 00m00s [ 58/179] Installing dwz-0:0.16-2.fc43. 100% | 21.7 MiB/s | 288.5 KiB | 00m00s [ 59/179] Installing mpfr-0:4.2.2-2.fc4 100% | 203.7 MiB/s | 834.4 KiB | 00m00s [ 60/179] Installing gawk-0:5.3.2-2.fc4 100% | 82.5 MiB/s | 1.8 MiB | 00m00s [ 61/179] Installing libksba-0:1.6.7-4. 100% | 195.8 MiB/s | 401.1 KiB | 00m00s [ 62/179] Installing unzip-0:6.0-68.fc4 100% | 27.5 MiB/s | 393.8 KiB | 00m00s [ 63/179] Installing file-libs-0:5.46-8 100% | 474.3 MiB/s | 11.9 MiB | 00m00s [ 64/179] Installing file-0:5.46-8.fc44 100% | 7.6 MiB/s | 101.7 KiB | 00m00s [ 65/179] Installing diffutils-0:3.12-3 100% | 78.1 MiB/s | 1.6 MiB | 00m00s [ 66/179] Installing libeconf-0:0.7.9-2 100% | 65.0 MiB/s | 66.5 KiB | 00m00s [ 67/179] Installing libcap-ng-0:0.8.5- 100% | 69.2 MiB/s | 70.8 KiB | 00m00s [ 68/179] Installing audit-libs-0:4.1.2 100% | 124.2 MiB/s | 381.5 KiB | 00m00s [ 69/179] Installing pam-libs-0:1.7.1-3 100% | 63.0 MiB/s | 129.0 KiB | 00m00s [ 70/179] Installing libcap-0:2.77-1.fc 100% | 13.9 MiB/s | 214.3 KiB | 00m00s [ 71/179] Installing systemd-libs-0:258 100% | 259.6 MiB/s | 2.3 MiB | 00m00s [ 72/179] Installing libsemanage-0:3.9- 100% | 151.5 MiB/s | 310.2 KiB | 00m00s [ 73/179] Installing libsmartcols-0:2.4 100% | 177.3 MiB/s | 181.6 KiB | 00m00s [ 74/179] Installing lua-libs-0:5.4.8-3 100% | 137.7 MiB/s | 282.0 KiB | 00m00s [ 75/179] Installing json-c-0:0.18-7.fc 100% | 82.0 MiB/s | 84.0 KiB | 00m00s [ 76/179] Installing libffi-0:3.5.2-1.f 100% | 83.2 MiB/s | 85.2 KiB | 00m00s [ 77/179] Installing p11-kit-0:0.25.8-1 100% | 88.1 MiB/s | 2.3 MiB | 00m00s [ 78/179] Installing alternatives-0:1.3 100% | 5.2 MiB/s | 63.8 KiB | 00m00s [ 79/179] Installing p11-kit-trust-0:0. 100% | 16.2 MiB/s | 448.3 KiB | 00m00s [ 80/179] Installing openssl-libs-1:3.5 100% | 297.0 MiB/s | 8.9 MiB | 00m00s [ 81/179] Installing coreutils-0:9.8-3. 100% | 107.4 MiB/s | 5.5 MiB | 00m00s [ 82/179] Installing ca-certificates-0: 100% | 1.2 MiB/s | 2.5 MiB | 00m02s [ 83/179] Installing gzip-0:1.14-1.fc44 100% | 24.6 MiB/s | 403.3 KiB | 00m00s [ 84/179] Installing rpm-sequoia-0:1.9. 100% | 275.4 MiB/s | 2.5 MiB | 00m00s [ 85/179] Installing libfsverity-0:1.6- 100% | 28.8 MiB/s | 29.5 KiB | 00m00s [ 86/179] Installing libevent-0:2.1.12- 100% | 216.5 MiB/s | 886.8 KiB | 00m00s [ 87/179] Installing util-linux-core-0: 100% | 64.3 MiB/s | 1.5 MiB | 00m00s [ 88/179] Installing libusb1-0:1.0.29-4 100% | 11.3 MiB/s | 172.9 KiB | 00m00s >>> Running sysusers scriptlet: tpm2-tss-0:4.1.3-8.fc43.x86_64 >>> Finished sysusers scriptlet: tpm2-tss-0:4.1.3-8.fc43.x86_64 >>> Scriptlet output: >>> Creating group 'tss' with GID 59. >>> Creating user 'tss' (Account used for TPM access) with UID 59 and GID 59. >>> [ 89/179] Installing tpm2-tss-0:4.1.3-8 100% | 157.2 MiB/s | 1.6 MiB | 00m00s [ 90/179] Installing ima-evm-utils-libs 100% | 60.5 MiB/s | 62.0 KiB | 00m00s [ 91/179] Installing gnupg2-gpg-agent-0 100% | 22.7 MiB/s | 675.4 KiB | 00m00s [ 92/179] Installing systemd-standalone 100% | 20.5 MiB/s | 294.1 KiB | 00m00s [ 93/179] Installing rpm-libs-0:6.0.0-1 100% | 228.3 MiB/s | 935.3 KiB | 00m00s [ 94/179] Installing zip-0:3.0-44.fc43. 100% | 42.6 MiB/s | 698.4 KiB | 00m00s [ 95/179] Installing gnupg2-keyboxd-0:2 100% | 16.5 MiB/s | 202.7 KiB | 00m00s [ 96/179] Installing libpsl-0:0.21.5-6. 100% | 37.9 MiB/s | 77.5 KiB | 00m00s [ 97/179] Installing tar-2:1.35-6.fc43. 100% | 109.6 MiB/s | 3.0 MiB | 00m00s [ 98/179] Installing linkdupes-0:0.7.2- 100% | 54.7 MiB/s | 840.1 KiB | 00m00s [ 99/179] Installing libselinux-utils-0 100% | 18.6 MiB/s | 323.6 KiB | 00m00s [100/179] Installing liblastlog2-0:2.41 100% | 2.9 MiB/s | 35.9 KiB | 00m00s [101/179] Installing libfdisk-0:2.41.2- 100% | 93.2 MiB/s | 381.6 KiB | 00m00s [102/179] Installing util-linux-0:2.41. 100% | 61.6 MiB/s | 3.6 MiB | 00m00s [103/179] Installing policycoreutils-0: 100% | 17.0 MiB/s | 711.8 KiB | 00m00s [104/179] Installing selinux-policy-0:4 100% | 820.0 KiB/s | 33.6 KiB | 00m00s [105/179] Installing selinux-policy-tar 100% | 87.7 MiB/s | 14.9 MiB | 00m00s [106/179] Installing zstd-0:1.5.7-3.fc4 100% | 27.7 MiB/s | 509.8 KiB | 00m00s [107/179] Installing libxml2-0:2.12.10- 100% | 89.7 MiB/s | 1.7 MiB | 00m00s [108/179] Installing nettle-0:3.10.1-2. 100% | 193.8 MiB/s | 793.7 KiB | 00m00s [109/179] Installing gnutls-0:3.8.10-5. 100% | 256.2 MiB/s | 3.8 MiB | 00m00s [110/179] Installing bzip2-0:1.0.8-21.f 100% | 7.0 MiB/s | 99.8 KiB | 00m00s [111/179] Installing add-determinism-0: 100% | 115.2 MiB/s | 2.3 MiB | 00m00s [112/179] Installing build-reproducibil 100% | 0.0 B/s | 1.5 KiB | 00m00s [113/179] Installing cpio-0:2.15-6.fc43 100% | 57.9 MiB/s | 1.1 MiB | 00m00s [114/179] Installing ed-0:1.22.2-1.fc44 100% | 11.3 MiB/s | 150.4 KiB | 00m00s [115/179] Installing patch-0:2.8-2.fc43 100% | 16.9 MiB/s | 224.3 KiB | 00m00s [116/179] Installing lz4-libs-0:1.10.0- 100% | 158.6 MiB/s | 162.5 KiB | 00m00s [117/179] Installing libarchive-0:3.8.2 100% | 187.0 MiB/s | 957.2 KiB | 00m00s [118/179] Installing libgomp-0:15.2.1-4 100% | 265.1 MiB/s | 543.0 KiB | 00m00s [119/179] Installing libtool-ltdl-0:2.5 100% | 69.6 MiB/s | 71.2 KiB | 00m00s [120/179] Installing gdbm-libs-1:1.23-1 100% | 64.2 MiB/s | 131.6 KiB | 00m00s [121/179] Installing cyrus-sasl-lib-0:2 100% | 109.5 MiB/s | 2.3 MiB | 00m00s [122/179] Installing openldap-0:2.6.10- 100% | 162.0 MiB/s | 663.6 KiB | 00m00s [123/179] Installing gnupg2-dirmngr-0:2 100% | 22.5 MiB/s | 621.1 KiB | 00m00s [124/179] Installing gnupg2-0:2.4.8-4.f 100% | 172.4 MiB/s | 6.6 MiB | 00m00s [125/179] Installing rpm-sign-libs-0:6. 100% | 39.6 MiB/s | 40.6 KiB | 00m00s [126/179] Installing gpgverify-0:2.2-3. 100% | 9.2 MiB/s | 9.4 KiB | 00m00s [127/179] Installing jansson-0:2.14-3.f 100% | 88.3 MiB/s | 90.5 KiB | 00m00s [128/179] Installing libpkgconf-0:2.3.0 100% | 77.4 MiB/s | 79.2 KiB | 00m00s [129/179] Installing pkgconf-0:2.3.0-3. 100% | 6.3 MiB/s | 91.0 KiB | 00m00s [130/179] Installing pkgconf-pkg-config 100% | 147.8 KiB/s | 1.8 KiB | 00m00s [131/179] Installing xxhash-libs-0:0.8. 100% | 89.4 MiB/s | 91.6 KiB | 00m00s [132/179] Installing libbrotli-0:1.1.0- 100% | 204.0 MiB/s | 835.6 KiB | 00m00s [133/179] Installing libnghttp2-0:1.68. 100% | 159.5 MiB/s | 163.4 KiB | 00m00s [134/179] Installing keyutils-libs-0:1. 100% | 54.4 MiB/s | 55.7 KiB | 00m00s [135/179] Installing libcom_err-0:1.47. 100% | 62.7 MiB/s | 64.2 KiB | 00m00s [136/179] Installing libverto-0:0.3.2-1 100% | 26.6 MiB/s | 27.2 KiB | 00m00s [137/179] Installing krb5-libs-0:1.21.3 100% | 191.6 MiB/s | 2.3 MiB | 00m00s [138/179] Installing libssh-0:0.11.3-1. 100% | 185.3 MiB/s | 569.2 KiB | 00m00s [139/179] Installing libcurl-0:8.17.0-3 100% | 226.7 MiB/s | 928.4 KiB | 00m00s [140/179] Installing curl-0:8.17.0-3.fc 100% | 14.6 MiB/s | 464.7 KiB | 00m00s [141/179] Installing rpm-0:6.0.0-1.fc44 100% | 47.7 MiB/s | 2.6 MiB | 00m00s [142/179] Installing efi-srpm-macros-0: 100% | 40.2 MiB/s | 41.2 KiB | 00m00s [143/179] Installing java-srpm-macros-0 100% | 0.0 B/s | 1.1 KiB | 00m00s [144/179] Installing lua-srpm-macros-0: 100% | 0.0 B/s | 1.9 KiB | 00m00s [145/179] Installing tree-sitter-srpm-m 100% | 9.1 MiB/s | 9.3 KiB | 00m00s [146/179] Installing zig-srpm-macros-0: 100% | 0.0 B/s | 1.7 KiB | 00m00s [147/179] Installing filesystem-srpm-ma 100% | 38.0 MiB/s | 38.9 KiB | 00m00s [148/179] Installing elfutils-default-y 100% | 185.7 KiB/s | 2.0 KiB | 00m00s [149/179] Installing elfutils-libs-0:0. 100% | 168.3 MiB/s | 689.3 KiB | 00m00s [150/179] Installing elfutils-debuginfo 100% | 5.3 MiB/s | 86.3 KiB | 00m00s [151/179] Installing elfutils-0:0.194-1 100% | 122.1 MiB/s | 2.9 MiB | 00m00s [152/179] Installing binutils-0:2.45.50 100% | 244.0 MiB/s | 27.1 MiB | 00m00s [153/179] Installing gdb-minimal-0:16.3 100% | 241.0 MiB/s | 13.3 MiB | 00m00s [154/179] Installing debugedit-0:5.2-3. 100% | 15.2 MiB/s | 217.3 KiB | 00m00s [155/179] Installing rpm-build-libs-0:6 100% | 131.5 MiB/s | 269.2 KiB | 00m00s [156/179] Installing rust-srpm-macros-0 100% | 5.4 MiB/s | 5.6 KiB | 00m00s [157/179] Installing qt6-srpm-macros-0: 100% | 0.0 B/s | 740.0 B | 00m00s [158/179] Installing qt5-srpm-macros-0: 100% | 0.0 B/s | 776.0 B | 00m00s [159/179] Installing perl-srpm-macros-0 100% | 0.0 B/s | 1.1 KiB | 00m00s [160/179] Installing package-notes-srpm 100% | 0.0 B/s | 2.0 KiB | 00m00s [161/179] Installing openblas-srpm-macr 100% | 0.0 B/s | 392.0 B | 00m00s [162/179] Installing ocaml-srpm-macros- 100% | 0.0 B/s | 2.1 KiB | 00m00s [163/179] Installing kernel-srpm-macros 100% | 0.0 B/s | 2.3 KiB | 00m00s [164/179] Installing gnat-srpm-macros-0 100% | 0.0 B/s | 1.3 KiB | 00m00s [165/179] Installing ghc-srpm-macros-0: 100% | 0.0 B/s | 1.0 KiB | 00m00s [166/179] Installing gap-srpm-macros-0: 100% | 2.6 MiB/s | 2.7 KiB | 00m00s [167/179] Installing fpc-srpm-macros-0: 100% | 0.0 B/s | 420.0 B | 00m00s [168/179] Installing ansible-srpm-macro 100% | 35.4 MiB/s | 36.2 KiB | 00m00s [169/179] Installing rpm-build-0:6.0.0- 100% | 17.0 MiB/s | 296.5 KiB | 00m00s [170/179] Installing pyproject-srpm-mac 100% | 2.4 MiB/s | 2.5 KiB | 00m00s [171/179] Installing redhat-rpm-config- 100% | 61.7 MiB/s | 189.5 KiB | 00m00s [172/179] Installing forge-srpm-macros- 100% | 39.3 MiB/s | 40.3 KiB | 00m00s [173/179] Installing fonts-srpm-macros- 100% | 55.7 MiB/s | 57.0 KiB | 00m00s [174/179] Installing go-srpm-macros-0:3 100% | 61.6 MiB/s | 63.0 KiB | 00m00s [175/179] Installing python-srpm-macros 100% | 5.7 MiB/s | 52.9 KiB | 00m00s [176/179] Installing rpm-plugin-selinux 100% | 12.7 MiB/s | 13.0 KiB | 00m00s [177/179] Installing which-0:2.23-3.fc4 100% | 5.2 MiB/s | 85.7 KiB | 00m00s [178/179] Installing shadow-utils-2:4.1 100% | 86.3 MiB/s | 4.0 MiB | 00m00s [179/179] Installing info-0:7.2-6.fc43. 100% | 37.0 KiB/s | 354.3 KiB | 00m10s Warning: skipped OpenPGP checks for 5 packages from repositories: copr_base, copr_mtasaka_ruby_40_01 Complete! Finish: installing minimal buildroot with dnf5 Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: INFO: add-determinism-0.7.2-2.fc44.x86_64 alternatives-1.33-3.fc44.x86_64 ansible-srpm-macros-1-18.1.fc43.noarch audit-libs-4.1.2-2.fc44.x86_64 bash-5.3.0-2.fc43.x86_64 binutils-2.45.50-8.fc44.x86_64 build-reproducibility-srpm-macros-0.7.2-2.fc44.noarch bzip2-1.0.8-21.fc43.x86_64 bzip2-libs-1.0.8-21.fc43.x86_64 ca-certificates-2025.2.80_v9.0.304-2.fc44.noarch coreutils-9.8-3.fc44.x86_64 coreutils-common-9.8-3.fc44.x86_64 cpio-2.15-6.fc43.x86_64 crypto-policies-20250714-5.gitcd6043a.fc44.noarch curl-8.17.0-3.fc44.x86_64 cyrus-sasl-lib-2.1.28-33.fc44.x86_64 debugedit-5.2-3.fc44.x86_64 diffutils-3.12-3.fc43.x86_64 dwz-0.16-2.fc43.x86_64 ed-1.22.2-1.fc44.x86_64 efi-srpm-macros-6-5.fc44.noarch elfutils-0.194-1.fc44.x86_64 elfutils-debuginfod-client-0.194-1.fc44.x86_64 elfutils-default-yama-scope-0.194-1.fc44.noarch elfutils-libelf-0.194-1.fc44.x86_64 elfutils-libs-0.194-1.fc44.x86_64 fedora-gpg-keys-44-0.1.noarch fedora-release-44-0.251117.00.noarch fedora-release-common-44-0.251117.00.noarch fedora-release-identity-basic-44-0.251117.00.noarch fedora-repos-44-0.1.noarch fedora-repos-rawhide-44-0.1.noarch file-5.46-8.fc44.x86_64 file-libs-5.46-8.fc44.x86_64 filesystem-3.18-50.fc43.x86_64 filesystem-srpm-macros-3.18-50.fc43.noarch findutils-4.10.0-6.fc43.x86_64 fonts-srpm-macros-5.0.0-1.fc44.noarch forge-srpm-macros-0.4.0-3.fc43.noarch fpc-srpm-macros-1.3-15.fc43.noarch gap-srpm-macros-2-1.fc44.noarch gawk-5.3.2-2.fc43.x86_64 gdb-minimal-16.3-6.fc44.x86_64 gdbm-libs-1.23-10.fc43.x86_64 ghc-srpm-macros-1.9.2-3.fc43.noarch glibc-2.42.9000-11.fc44.x86_64 glibc-common-2.42.9000-11.fc44.x86_64 glibc-gconv-extra-2.42.9000-11.fc44.x86_64 glibc-minimal-langpack-2.42.9000-11.fc44.x86_64 gmp-6.3.0-4.fc44.x86_64 gnat-srpm-macros-6-8.fc43.noarch gnulib-l10n-20241231-1.fc44.noarch gnupg2-2.4.8-4.fc43.x86_64 gnupg2-dirmngr-2.4.8-4.fc43.x86_64 gnupg2-gpg-agent-2.4.8-4.fc43.x86_64 gnupg2-gpgconf-2.4.8-4.fc43.x86_64 gnupg2-keyboxd-2.4.8-4.fc43.x86_64 gnupg2-verify-2.4.8-4.fc43.x86_64 gnutls-3.8.10-5.fc44.x86_64 go-srpm-macros-3.8.0-1.fc44.noarch gpg-pubkey-36f612dcf27f7d1a48a835e4dbfcf71c6d9f90a6-6786af3b gpg-pubkey-4f50a6114cd5c6976a7f1179655a4b02f577861e-6888bc98 gpg-pubkey-c6e7f081cf80e13146676e88829b606631645531-66b6dccf gpgverify-2.2-3.fc43.noarch grep-3.12-2.fc43.x86_64 gzip-1.14-1.fc44.x86_64 ima-evm-utils-libs-1.6.2-7.fc44.x86_64 info-7.2-6.fc43.x86_64 jansson-2.14-3.fc43.x86_64 java-srpm-macros-1-7.fc43.noarch json-c-0.18-7.fc43.x86_64 kernel-srpm-macros-1.0-27.fc43.noarch keyutils-libs-1.6.3-6.fc43.x86_64 krb5-libs-1.21.3-10.fc44.x86_64 libacl-2.3.2-4.fc43.x86_64 libarchive-3.8.2-1.fc44.x86_64 libassuan-2.5.7-4.fc43.x86_64 libattr-2.5.2-6.fc43.x86_64 libblkid-2.41.2-7.fc44.x86_64 libbrotli-1.1.0-10.fc44.x86_64 libcap-2.77-1.fc44.x86_64 libcap-ng-0.8.5-8.fc44.x86_64 libcom_err-1.47.3-3.fc44.x86_64 libcurl-8.17.0-3.fc44.x86_64 libeconf-0.7.9-2.fc43.x86_64 libevent-2.1.12-16.fc43.x86_64 libfdisk-2.41.2-7.fc44.x86_64 libffi-3.5.2-1.fc44.x86_64 libfsverity-1.6-3.fc43.x86_64 libgcc-15.2.1-4.fc44.x86_64 libgcrypt-1.11.2-1.fc44.x86_64 libgomp-15.2.1-4.fc44.x86_64 libgpg-error-1.56-1.fc44.x86_64 libidn2-2.3.8-2.fc43.x86_64 libksba-1.6.7-4.fc43.x86_64 liblastlog2-2.41.2-7.fc44.x86_64 libmount-2.41.2-7.fc44.x86_64 libnghttp2-1.68.0-1.fc44.x86_64 libpkgconf-2.3.0-3.fc43.x86_64 libpsl-0.21.5-6.fc43.x86_64 libselinux-3.9-5.fc44.251117.00.x86_64 libselinux-utils-3.9-5.fc44.251117.00.x86_64 libsemanage-3.9-4.fc44.x86_64 libsepol-3.9-2.fc43.x86_64 libsmartcols-2.41.2-7.fc44.x86_64 libssh-0.11.3-1.fc44.x86_64 libssh-config-0.11.3-1.fc44.noarch libstdc++-15.2.1-4.fc44.x86_64 libtasn1-4.20.0-2.fc43.x86_64 libtool-ltdl-2.5.4-7.fc43.x86_64 libunistring-1.1-10.fc43.x86_64 libusb1-1.0.29-4.fc44.x86_64 libuuid-2.41.2-7.fc44.x86_64 libverto-0.3.2-11.fc43.x86_64 libxcrypt-4.5.2-1.fc44.x86_64 libxml2-2.12.10-5.fc44.x86_64 libzstd-1.5.7-3.fc44.x86_64 linkdupes-0.7.2-2.fc44.x86_64 lua-libs-5.4.8-3.fc44.x86_64 lua-srpm-macros-1-16.fc43.noarch lz4-libs-1.10.0-3.fc43.x86_64 mpfr-4.2.2-2.fc43.x86_64 ncurses-base-6.5-7.20250614.fc43.noarch ncurses-libs-6.5-7.20250614.fc43.x86_64 nettle-3.10.1-2.fc43.x86_64 npth-1.8-3.fc43.x86_64 ocaml-srpm-macros-11-2.fc43.noarch openblas-srpm-macros-2-20.fc43.noarch openldap-2.6.10-4.fc44.x86_64 openssl-libs-3.5.4-1.fc44.x86_64 p11-kit-0.25.8-1.fc44.x86_64 p11-kit-trust-0.25.8-1.fc44.x86_64 package-notes-srpm-macros-0.5-14.fc43.noarch pam-libs-1.7.1-3.fc43.x86_64 patch-2.8-2.fc43.x86_64 pcre2-10.47-1.fc44.x86_64 pcre2-syntax-10.47-1.fc44.noarch perl-srpm-macros-1-60.fc43.noarch pkgconf-2.3.0-3.fc43.x86_64 pkgconf-m4-2.3.0-3.fc43.noarch pkgconf-pkg-config-2.3.0-3.fc43.x86_64 policycoreutils-3.9-5.fc44.x86_64 popt-1.19-9.fc43.x86_64 publicsuffix-list-dafsa-20250616-2.fc43.noarch pyproject-srpm-macros-1.18.5-1.fc44.noarch python-srpm-macros-3.14-9.fc44.noarch qt5-srpm-macros-5.15.18-1.fc44.noarch qt6-srpm-macros-6.10.0-1.fc44.noarch readline-8.3-2.fc43.x86_64 redhat-rpm-config-343-14.fc44.noarch rpm-6.0.0-1.fc44.x86_64 rpm-build-6.0.0-1.fc44.x86_64 rpm-build-libs-6.0.0-1.fc44.x86_64 rpm-libs-6.0.0-1.fc44.x86_64 rpm-plugin-selinux-6.0.0-1.fc44.x86_64 rpm-sequoia-1.9.0-2.fc43.x86_64 rpm-sign-libs-6.0.0-1.fc44.x86_64 rust-srpm-macros-26.4-1.fc44.noarch sed-4.9-6.fc44.x86_64 selinux-policy-42.15-1.fc44.noarch selinux-policy-targeted-42.15-1.fc44.noarch setup-2.15.0-27.fc44.noarch shadow-utils-4.18.0-3.fc43.x86_64 sqlite-libs-3.51.0-1.fc44.x86_64 systemd-libs-258.2-1.fc44.x86_64 systemd-standalone-sysusers-258.2-1.fc44.x86_64 tar-1.35-6.fc43.x86_64 tpm2-tss-4.1.3-8.fc43.x86_64 tree-sitter-srpm-macros-0.4.2-1.fc43.noarch unzip-6.0-68.fc44.x86_64 util-linux-2.41.2-7.fc44.x86_64 util-linux-core-2.41.2-7.fc44.x86_64 which-2.23-3.fc43.x86_64 xxhash-libs-0.8.3-3.fc43.x86_64 xz-5.8.1-2.fc43.x86_64 xz-libs-5.8.1-2.fc43.x86_64 zig-srpm-macros-1-5.fc43.noarch zip-3.0-44.fc43.x86_64 zlib-ng-compat-2.2.5-2.fc44.x86_64 zstd-1.5.7-3.fc44.x86_64 Start: buildsrpm Start: rpmbuild -bs Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1758412800 Wrote: /builddir/build/SRPMS/xtb-6.7.1-5.fc44.251117.00.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_64-1763362812.990215/root/var/log/dnf5.log INFO: chroot_scan: creating tarball /var/lib/copr-rpmbuild/results/chroot_scan.tar.gz /bin/tar: Removing leading `/' from member names Finish: buildsrpm INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-a6d15m__/xtb/xtb.spec) Config(child) 0 minutes 25 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-6.7.1-5.fc44.251117.00.src.rpm) Config(fedora-rawhide-x86_64) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1763362812.990215/root. INFO: reusing tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1763362812.990215/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_64-1763362812.990215/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-6.0.0-1.fc44.x86_64 rpm-sequoia-1.9.0-2.fc43.x86_64 dnf5-5.3.0.0-2.fc44.x86_64 dnf5-plugins-5.3.0.0-2.fc44.x86_64 Finish: chroot init Start: build phase for xtb-6.7.1-5.fc44.251117.00.src.rpm Start: build setup for xtb-6.7.1-5.fc44.251117.00.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1758412800 Wrote: /builddir/build/SRPMS/xtb-6.7.1-5.fc44.251117.00.src.rpm Updating and loading repositories: Additional repo copr_mtasaka_rubygems_ 100% | 26.9 KiB/s | 1.5 KiB | 00m00s Additional repo copr_mtasaka_rubygems_ 100% | 26.8 KiB/s | 1.5 KiB | 00m00s Additional repo copr_mtasaka_ruby_40_0 100% | 26.9 KiB/s | 1.5 KiB | 00m00s Copr repository 100% | 95.5 KiB/s | 1.5 KiB | 00m00s fedora 100% | 320.5 KiB/s | 29.5 KiB | 00m00s Repositories loaded. Package Arch Version Repository Size Installing: dftd4-devel x86_64 0:3.7.0-9.fc44 fedora 325.2 KiB flexiblas-devel x86_64 0:3.5.0-1.fc44 fedora 5.9 MiB gcc-gfortran x86_64 0:15.2.1-4.fc44 fedora 40.3 MiB hostname x86_64 0:3.25-3.fc43 fedora 41.4 KiB mctc-lib-devel x86_64 0:0.3.2-3.fc44.251117.00 copr_base 192.7 KiB meson noarch 0:1.9.1-3.fc44 fedora 13.2 MiB multicharge-devel x86_64 0:0.3.0-5.fc44.251117.00 copr_base 151.6 KiB ninja-build x86_64 0:1.13.1-4.fc44 fedora 480.7 KiB rubygem-asciidoctor noarch 0:2.0.20-11.fc44.251117.00 copr_mtasaka_rubygems_40_all_01 1.0 MiB test-drive-devel x86_64 0:0.4.0-10.fc43 fedora 15.8 KiB Installing dependencies: annobin-docs noarch 0:13.03-1.fc44 fedora 99.2 KiB annobin-plugin-gcc x86_64 0:13.03-1.fc44 fedora 695.8 KiB cmake-filesystem x86_64 0:3.31.6-4.fc43 fedora 0.0 B cpp x86_64 0:15.2.1-4.fc44 fedora 37.9 MiB dftd4 x86_64 0:3.7.0-9.fc44 fedora 681.2 KiB expat x86_64 0:2.7.2-1.fc44 fedora 298.6 KiB flexiblas x86_64 0:3.5.0-1.fc44 fedora 38.0 KiB flexiblas-netlib x86_64 0:3.5.0-1.fc44 fedora 16.5 MiB flexiblas-netlib64 x86_64 0:3.5.0-1.fc44 fedora 16.7 MiB flexiblas-openblas-openmp x86_64 0:3.5.0-1.fc44 fedora 39.2 KiB flexiblas-openblas-openmp64 x86_64 0:3.5.0-1.fc44 fedora 39.2 KiB gcc x86_64 0:15.2.1-4.fc44 fedora 111.9 MiB gcc-plugin-annobin x86_64 0:15.2.1-4.fc44 fedora 57.1 KiB glibc-devel x86_64 0:2.42.9000-11.fc44 fedora 2.3 MiB json-fortran x86_64 0:8.3.0-10.fc42 fedora 297.2 KiB json-fortran-devel x86_64 0:8.3.0-10.fc42 fedora 89.0 KiB kernel-headers x86_64 0:6.18.0-0.rc5.44.fc44 fedora 6.8 MiB libgfortran x86_64 0:15.2.1-4.fc44 fedora 3.4 MiB libmpc x86_64 0:1.3.1-8.fc43 fedora 160.6 KiB libquadmath x86_64 0:15.2.1-4.fc44 fedora 317.9 KiB libquadmath-devel x86_64 0:15.2.1-4.fc44 fedora 22.2 KiB libxcrypt-devel x86_64 0:4.5.2-1.fc44 fedora 31.0 KiB libyaml x86_64 0:0.2.5-17.fc43 fedora 134.6 KiB make x86_64 1:4.4.1-11.fc43 fedora 1.8 MiB mctc-lib x86_64 0:0.3.2-3.fc44.251117.00 copr_base 327.8 KiB mpdecimal x86_64 0:4.0.1-2.fc43 fedora 217.2 KiB multicharge x86_64 0:0.3.0-5.fc44.251117.00 copr_base 179.9 KiB openblas x86_64 0:0.3.29-2.fc43 fedora 111.7 KiB openblas-openmp x86_64 0:0.3.29-2.fc43 fedora 43.7 MiB openblas-openmp64 x86_64 0:0.3.29-2.fc43 fedora 43.8 MiB python-pip-wheel noarch 0:25.2-4.fc44 fedora 1.2 MiB python3 x86_64 0:3.14.0-2.fc44 fedora 28.9 KiB python3-libs x86_64 0:3.14.0-2.fc44 fedora 43.0 MiB ruby x86_64 0:4.0.0~20251116.2234git3cd30814d4-28.fc44.251116.22 copr_mtasaka_ruby_40_01 97.9 KiB ruby-bundled-gems x86_64 0:4.0.0~20251116.2234git3cd30814d4-28.fc44.251116.22 copr_mtasaka_ruby_40_01 2.6 MiB ruby-default-gems noarch 0:4.0.0~20251116.2234git3cd30814d4-28.fc44.251116.22 copr_mtasaka_ruby_40_01 61.1 KiB ruby-libs x86_64 0:4.0.0~20251116.2234git3cd30814d4-28.fc44.251116.22 copr_mtasaka_ruby_40_01 14.4 MiB rubygem-io-console x86_64 0:0.8.1-28.fc44.251116.22 copr_mtasaka_ruby_40_01 33.3 KiB rubygem-irb noarch 0:1.15.3-28.fc44.251116.22 copr_mtasaka_ruby_40_01 341.6 KiB rubygem-json x86_64 0:2.16.0-28.fc44.251116.22 copr_mtasaka_ruby_40_01 192.9 KiB rubygem-psych x86_64 0:5.2.6-28.fc44.251116.22 copr_mtasaka_ruby_40_01 141.3 KiB rubygem-rbs x86_64 0:3.9.5-28.fc44.251116.22 copr_mtasaka_ruby_40_01 5.0 MiB rubygem-rdoc noarch 0:6.15.1-28.fc44.251116.22 copr_mtasaka_ruby_40_01 2.1 MiB rubygems noarch 0:4.0.0~20251116.2234git3cd30814d4-28.fc44.251116.22 copr_mtasaka_ruby_40_01 1.5 MiB rubypick noarch 0:1.1.1-23.fc43 fedora 4.4 KiB test-drive x86_64 0:0.4.0-10.fc43 fedora 91.3 KiB tzdata noarch 0:2025b-3.fc43 fedora 1.6 MiB vim-filesystem noarch 2:9.1.1914-1.fc44 fedora 40.0 B Transaction Summary: Installing: 58 packages Total size of inbound packages is 115 MiB. Need to download 108 MiB. After this operation, 422 MiB extra will be used (install 422 MiB, remove 0 B). [ 1/58] rubypick-0:1.1.1-23.fc43.noarch 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 2/58] ruby-0:4.0.0~20251116.2234git3c 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 3/58] ruby-libs-0:4.0.0~20251116.2234 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 4/58] ruby-bundled-gems-0:4.0.0~20251 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 5/58] rubygems-0:4.0.0~20251116.2234g 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 6/58] rubygem-psych-0:5.2.6-28.fc44.2 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 7/58] libyaml-0:0.2.5-17.fc43.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 8/58] ruby-default-gems-0:4.0.0~20251 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [ 9/58] rubygem-io-console-0:0.8.1-28.f 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [10/58] rubygem-irb-0:1.15.3-28.fc44.25 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [11/58] rubygem-rbs-0:3.9.5-28.fc44.251 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [12/58] rubygem-rdoc-0:6.15.1-28.fc44.2 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [13/58] rubygem-json-0:2.16.0-28.fc44.2 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [14/58] hostname-0:3.25-3.fc43.x86_64 100% | 153.7 KiB/s | 27.5 KiB | 00m00s [15/58] ninja-build-0:1.13.1-4.fc44.x86 100% | 738.9 KiB/s | 198.0 KiB | 00m00s [16/58] dftd4-devel-0:3.7.0-9.fc44.x86_ 100% | 1.7 MiB/s | 329.9 KiB | 00m00s [17/58] flexiblas-devel-0:3.5.0-1.fc44. 100% | 2.2 MiB/s | 236.6 KiB | 00m00s [18/58] mctc-lib-devel-0:0.3.2-3.fc44.2 100% | 3.3 MiB/s | 197.3 KiB | 00m00s [19/58] multicharge-devel-0:0.3.0-5.fc4 100% | 5.8 MiB/s | 160.2 KiB | 00m00s [20/58] meson-0:1.9.1-3.fc44.noarch 100% | 5.0 MiB/s | 2.4 MiB | 00m00s [21/58] rubygem-asciidoctor-0:2.0.20-11 100% | 9.7 MiB/s | 249.3 KiB | 00m00s [22/58] vim-filesystem-2:9.1.1914-1.fc4 100% | 454.6 KiB/s | 15.5 KiB | 00m00s [23/58] test-drive-devel-0:0.4.0-10.fc4 100% | 336.6 KiB/s | 17.2 KiB | 00m00s [24/58] dftd4-0:3.7.0-9.fc44.x86_64 100% | 3.6 MiB/s | 226.8 KiB | 00m00s [25/58] flexiblas-0:3.5.0-1.fc44.x86_64 100% | 427.4 KiB/s | 23.1 KiB | 00m00s [26/58] flexiblas-netlib64-0:3.5.0-1.fc 100% | 19.3 MiB/s | 4.3 MiB | 00m00s [27/58] gcc-gfortran-0:15.2.1-4.fc44.x8 100% | 30.5 MiB/s | 14.5 MiB | 00m00s [28/58] libgfortran-0:15.2.1-4.fc44.x86 100% | 9.3 MiB/s | 972.3 KiB | 00m00s [29/58] flexiblas-netlib-0:3.5.0-1.fc44 100% | 12.4 MiB/s | 4.5 MiB | 00m00s [30/58] libquadmath-0:15.2.1-4.fc44.x86 100% | 1.7 MiB/s | 204.9 KiB | 00m00s [31/58] mctc-lib-0:0.3.2-3.fc44.251117. 100% | 5.8 MiB/s | 131.1 KiB | 00m00s [32/58] libmpc-0:1.3.1-8.fc43.x86_64 100% | 2.0 MiB/s | 70.4 KiB | 00m00s [33/58] cmake-filesystem-0:3.31.6-4.fc4 100% | 430.3 KiB/s | 15.5 KiB | 00m00s [34/58] test-drive-0:0.4.0-10.fc43.x86_ 100% | 688.8 KiB/s | 37.2 KiB | 00m00s [35/58] flexiblas-openblas-openmp-0:3.5 100% | 282.9 KiB/s | 17.3 KiB | 00m00s [36/58] multicharge-0:0.3.0-5.fc44.2511 100% | 462.9 KiB/s | 76.4 KiB | 00m00s [37/58] flexiblas-openblas-openmp64-0:3 100% | 480.1 KiB/s | 17.3 KiB | 00m00s [38/58] make-1:4.4.1-11.fc43.x86_64 100% | 13.0 MiB/s | 585.2 KiB | 00m00s [39/58] json-fortran-0:8.3.0-10.fc42.x8 100% | 678.6 KiB/s | 99.1 KiB | 00m00s [40/58] openblas-openmp-0:0.3.29-2.fc43 100% | 28.7 MiB/s | 5.4 MiB | 00m00s [41/58] gcc-0:15.2.1-4.fc44.x86_64 100% | 58.3 MiB/s | 39.7 MiB | 00m01s [42/58] cpp-0:15.2.1-4.fc44.x86_64 100% | 27.7 MiB/s | 12.9 MiB | 00m00s [43/58] openblas-0:0.3.29-2.fc43.x86_64 100% | 1.0 MiB/s | 42.3 KiB | 00m00s [44/58] python3-0:3.14.0-2.fc44.x86_64 100% | 814.4 KiB/s | 27.7 KiB | 00m00s [45/58] openblas-openmp64-0:0.3.29-2.fc 100% | 41.8 MiB/s | 5.2 MiB | 00m00s [46/58] expat-0:2.7.2-1.fc44.x86_64 100% | 3.2 MiB/s | 119.0 KiB | 00m00s [47/58] mpdecimal-0:4.0.1-2.fc43.x86_64 100% | 2.7 MiB/s | 97.1 KiB | 00m00s [48/58] python-pip-wheel-0:25.2-4.fc44. 100% | 18.0 MiB/s | 1.1 MiB | 00m00s [49/58] tzdata-0:2025b-3.fc43.noarch 100% | 10.6 MiB/s | 713.9 KiB | 00m00s [50/58] python3-libs-0:3.14.0-2.fc44.x8 100% | 61.4 MiB/s | 9.8 MiB | 00m00s [51/58] libquadmath-devel-0:15.2.1-4.fc 100% | 910.3 KiB/s | 47.3 KiB | 00m00s [52/58] glibc-devel-0:2.42.9000-11.fc44 100% | 14.8 MiB/s | 591.8 KiB | 00m00s [53/58] libxcrypt-devel-0:4.5.2-1.fc44. 100% | 882.6 KiB/s | 30.0 KiB | 00m00s [54/58] json-fortran-devel-0:8.3.0-10.f 100% | 2.0 MiB/s | 90.7 KiB | 00m00s [55/58] kernel-headers-0:6.18.0-0.rc5.4 100% | 33.6 MiB/s | 1.7 MiB | 00m00s [56/58] annobin-plugin-gcc-0:13.03-1.fc 100% | 15.5 MiB/s | 682.8 KiB | 00m00s [57/58] gcc-plugin-annobin-0:15.2.1-4.f 100% | 1.7 MiB/s | 58.4 KiB | 00m00s [58/58] annobin-docs-0:13.03-1.fc44.noa 100% | 2.6 MiB/s | 89.4 KiB | 00m00s -------------------------------------------------------------------------------- [58/58] Total 100% | 56.1 MiB/s | 108.0 MiB | 00m02s Running transaction [ 1/60] Verify package files 100% | 134.0 B/s | 58.0 B | 00m00s [ 2/60] Prepare transaction 100% | 580.0 B/s | 58.0 B | 00m00s [ 3/60] Installing libgfortran-0:15.2.1 100% | 305.0 MiB/s | 3.4 MiB | 00m00s [ 4/60] Installing ruby-libs-0:4.0.0~20 100% | 200.6 MiB/s | 14.4 MiB | 00m00s [ 5/60] Installing libquadmath-0:15.2.1 100% | 155.8 MiB/s | 319.2 KiB | 00m00s [ 6/60] Installing libmpc-0:1.3.1-8.fc4 100% | 158.3 MiB/s | 162.1 KiB | 00m00s [ 7/60] Installing json-fortran-0:8.3.0 100% | 145.9 MiB/s | 298.7 KiB | 00m00s [ 8/60] Installing mctc-lib-0:0.3.2-3.f 100% | 20.1 MiB/s | 329.8 KiB | 00m00s [ 9/60] Installing openblas-0:0.3.29-2. 100% | 110.8 MiB/s | 113.5 KiB | 00m00s [10/60] Installing cmake-filesystem-0:3 100% | 2.5 MiB/s | 7.6 KiB | 00m00s [11/60] Installing openblas-openmp-0:0. 100% | 469.8 MiB/s | 43.7 MiB | 00m00s [12/60] Installing flexiblas-0:3.5.0-1. 100% | 38.2 MiB/s | 39.2 KiB | 00m00s [13/60] Installing flexiblas-openblas-o 100% | 39.1 MiB/s | 40.1 KiB | 00m00s [14/60] Installing flexiblas-netlib-0:3 100% | 262.0 MiB/s | 16.5 MiB | 00m00s [15/60] Installing openblas-openmp64-0: 100% | 476.4 MiB/s | 43.8 MiB | 00m00s [16/60] Installing flexiblas-openblas-o 100% | 39.1 MiB/s | 40.1 KiB | 00m00s [17/60] Installing flexiblas-netlib64-0 100% | 269.2 MiB/s | 16.7 MiB | 00m00s [18/60] Installing multicharge-0:0.3.0- 100% | 11.8 MiB/s | 181.9 KiB | 00m00s [19/60] Installing dftd4-0:3.7.0-9.fc44 100% | 39.3 MiB/s | 683.6 KiB | 00m00s [20/60] Installing cpp-0:15.2.1-4.fc44. 100% | 279.1 MiB/s | 38.0 MiB | 00m00s [21/60] Installing ruby-0:4.0.0~2025111 100% | 6.9 MiB/s | 99.6 KiB | 00m00s [22/60] Installing rubypick-0:1.1.1-23. 100% | 393.9 KiB/s | 5.1 KiB | 00m00s [23/60] Installing test-drive-0:0.4.0-1 100% | 90.7 MiB/s | 92.8 KiB | 00m00s [24/60] Installing annobin-docs-0:13.03 100% | 98.0 MiB/s | 100.3 KiB | 00m00s [25/60] Installing libyaml-0:0.2.5-17.f 100% | 132.8 MiB/s | 136.0 KiB | 00m00s [26/60] Installing ruby-default-gems-0: 100% | 4.3 MiB/s | 69.8 KiB | 00m00s [27/60] Installing rubygem-psych-0:5.2. 100% | 36.6 MiB/s | 150.0 KiB | 00m00s [28/60] Installing rubygems-0:4.0.0~202 100% | 45.6 MiB/s | 1.5 MiB | 00m00s [29/60] Installing rubygem-io-console-0 100% | 17.4 MiB/s | 35.7 KiB | 00m00s [30/60] Installing rubygem-json-0:2.16. 100% | 48.7 MiB/s | 199.6 KiB | 00m00s [31/60] Installing rubygem-rdoc-0:6.15. 100% | 67.4 MiB/s | 2.1 MiB | 00m00s [32/60] Installing rubygem-irb-0:1.15.3 100% | 16.7 MiB/s | 358.6 KiB | 00m00s [33/60] Installing ruby-bundled-gems-0: 100% | 53.1 MiB/s | 2.7 MiB | 00m00s [34/60] Installing rubygem-rbs-0:3.9.5- 100% | 74.2 MiB/s | 5.1 MiB | 00m00s [35/60] Installing kernel-headers-0:6.1 100% | 106.8 MiB/s | 6.9 MiB | 00m00s [36/60] Installing glibc-devel-0:2.42.9 100% | 87.6 MiB/s | 2.4 MiB | 00m00s [37/60] Installing libxcrypt-devel-0:4. 100% | 6.5 MiB/s | 33.3 KiB | 00m00s [38/60] Installing tzdata-0:2025b-3.fc4 100% | 25.2 MiB/s | 1.9 MiB | 00m00s [39/60] Installing python-pip-wheel-0:2 100% | 393.3 MiB/s | 1.2 MiB | 00m00s [40/60] Installing mpdecimal-0:4.0.1-2. 100% | 106.8 MiB/s | 218.8 KiB | 00m00s [41/60] Installing expat-0:2.7.2-1.fc44 100% | 14.0 MiB/s | 300.7 KiB | 00m00s [42/60] Installing python3-libs-0:3.14. 100% | 205.4 MiB/s | 43.3 MiB | 00m00s [43/60] Installing python3-0:3.14.0-2.f 100% | 2.1 MiB/s | 30.6 KiB | 00m00s [44/60] Installing make-1:4.4.1-11.fc43 100% | 78.3 MiB/s | 1.8 MiB | 00m00s [45/60] Installing gcc-0:15.2.1-4.fc44. 100% | 298.7 MiB/s | 112.0 MiB | 00m00s [46/60] Installing libquadmath-devel-0: 100% | 11.5 MiB/s | 23.6 KiB | 00m00s [47/60] Installing gcc-gfortran-0:15.2. 100% | 270.5 MiB/s | 40.3 MiB | 00m00s [48/60] Installing json-fortran-devel-0 100% | 89.1 MiB/s | 91.2 KiB | 00m00s [49/60] Installing mctc-lib-devel-0:0.3 100% | 97.5 MiB/s | 199.6 KiB | 00m00s [50/60] Installing multicharge-devel-0: 100% | 150.6 MiB/s | 154.2 KiB | 00m00s [51/60] Installing vim-filesystem-2:9.1 100% | 2.3 MiB/s | 4.7 KiB | 00m00s [52/60] Installing ninja-build-0:1.13.1 100% | 26.2 MiB/s | 483.8 KiB | 00m00s [53/60] Installing meson-0:1.9.1-3.fc44 100% | 160.9 MiB/s | 13.4 MiB | 00m00s [54/60] Installing dftd4-devel-0:3.7.0- 100% | 160.8 MiB/s | 329.3 KiB | 00m00s [55/60] Installing annobin-plugin-gcc-0 100% | 26.2 MiB/s | 697.4 KiB | 00m00s [56/60] Installing gcc-plugin-annobin-0 100% | 2.2 MiB/s | 58.8 KiB | 00m00s [57/60] Installing rubygem-asciidoctor- 100% | 41.6 MiB/s | 1.0 MiB | 00m00s [58/60] Installing test-drive-devel-0:0 100% | 16.9 MiB/s | 17.3 KiB | 00m00s [59/60] Installing flexiblas-devel-0:3. 100% | 203.0 MiB/s | 5.9 MiB | 00m00s [60/60] Installing hostname-0:3.25-3.fc 100% | 221.8 KiB/s | 44.4 KiB | 00m00s Warning: skipped OpenPGP checks for 16 packages from repositories: copr_base, copr_mtasaka_ruby_40_01, copr_mtasaka_rubygems_40_all_01 Complete! Finish: build setup for xtb-6.7.1-5.fc44.251117.00.src.rpm Start: rpmbuild xtb-6.7.1-5.fc44.251117.00.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1758412800 Executing(%mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.kAXBjK Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.KxbTNu + 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 Patch #5 (xtb-6.7.1-formatting.patch): + echo 'Patch #5 (xtb-6.7.1-formatting.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .formatting --fuzz=0 patching file src/optimizer.f90 + RPM_EC=0 ++ jobs -p + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.oAc6KB + 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-hardened-ld-errors -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 -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=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 -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=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 '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 -fPIC' + 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 -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 -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=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 -fPIC' + 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-hardened-ld-errors -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/bin --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: 1.9.1 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 15.2.1 "GNU Fortran (GCC) 15.2.1 20251111 (Red Hat 15.2.1-4)") Fortran linker for the host machine: gfortran ld.bfd 2.45.50.20251111 C compiler for the host machine: gcc (gcc 15.2.1 "gcc (GCC) 15.2.1 20251111 (Red Hat 15.2.1-4)") C linker for the host machine: gcc ld.bfd 2.45.50.20251111 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 cpcmx : disabled custom_libraries: flexiblas datadir : /usr/share includedir : /usr/include infodir : /usr/share/info lapack : custom libdir : /usr/lib64 libexecdir : /usr/libexec localedir : /usr/share/locale localstatedir : /var mandir : /usr/share/man prefix : /usr sbindir : /usr/bin sharedstatedir : /var/lib sysconfdir : /etc tblite : disabled wrap_mode : nodownload Found ninja-1.13.1 at /usr/bin/ninja ++ date + date='Mon Nov 17 07:00:52 UTC 2025' + cat + ninja -C redhat-linux-build -j 2 --verbose libxtb.a ninja: Entering directory `redhat-linux-build' [1/335] gcc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -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 [2/335] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.json libxtb.so.6.7.1.p/xtb.dat [3/335] /usr/bin/meson --internal depaccumulate libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/depscan.json [4/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [5/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [6/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dipro/fragment.f90:38:16: 38 | real(wp) :: xsum | 1~~~ Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] [7/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [8/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [9/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [10/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/gfnff/math.f:61:12: 61 | , rab,rbc,thab,thbc,valijk, | 1~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:61:16: 61 | , rab,rbc,thab,thbc,valijk, | 1~~ Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:62:28: 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1~~ Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:112:12: 112 | , rab,rbc,thab,thbc,valijkPBC, | 1~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:112:16: 112 | , rab,rbc,thab,thbc,valijkPBC, | 1~~ Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/gfnff/math.f:113:28: 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1~~ Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] [11/335] gcc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -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 ; | ^ [12/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [13/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [14/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [15/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [16/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/gfnff/gfnff_rab.f:32:23: 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:32:26: 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:188:23: 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:188:26: 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] [17/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [18/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [19/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [20/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [21/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [22/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [23/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [24/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [25/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [26/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [27/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [28/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/blas/wrap3.f90:77:38: 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.f90:61:29: 61 | character(len=1) :: tra, trb | 1~~ Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] [29/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [30/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [31/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [32/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [33/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [34/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/resize.f90:121:23: 121 | integer :: length, order, currentLength | 1~~~~ Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] [35/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [36/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [37/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [38/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [39/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [40/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [41/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [42/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [43/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [44/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [45/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [46/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [47/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [48/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [49/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [50/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [51/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/mctc_timings.f90:138:25: 138 | character(len=8) :: date | 1~~~ Warning: Unused variable ‘date’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:139:25: 139 | character(len=10) :: time | 1~~~ Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:141:25: 141 | character(len=31) :: timestring | 1~~~~~~~~~ Warning: Unused variable ‘timestring’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:142:22: 142 | integer(int64) :: values(8) | 1~~~~~~~~ Warning: Unused variable ‘values’ declared at (1) [-Wunused-variable] ../src/mctc/mctc_timings.f90:140:25: 140 | character(len=5) :: zone | 1~~~ Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] [52/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [53/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/mctc_filetools.f90:140:36: 140 | character(len=:),allocatable :: tmp | 1~~ Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [54/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [55/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [56/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [57/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [58/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [59/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [60/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [61/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [62/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [63/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [64/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [65/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [66/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [67/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [68/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [69/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/ptb/data.f90:277:37: 277 | subroutine writeInfo(self, unit, num) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [70/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [71/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [72/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1395:44: 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.f90:1395:51: 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.f90:1395:59: 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.f90:168:37: 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.f90:168:16: 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.f90:166:15: 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.f90:166:48: 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.f90:166:28: 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.f90:166:55: 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.f90:167:15: 167 | integer :: istatus | 1~~~~~~ Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/ddcosmo/core.f90:166:20: 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.f90:166:62: 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.f90:166:32: 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.f90:168:41: 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.f90:168:62: 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.f90:168:45: 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.f90:168:51: 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.f90:168:58: 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.f90:1133:1: 1133 | subroutine header(self) | ^~~~~~~~~~~~~~~~~ Warning: ‘header’ defined but not used [-Wunused-function] ../src/solv/ddcosmo/core.f90:1462:6: 1462 | pure subroutine ddmkxi(self, s, xi) | ^~~~~~~~~~~~~~~~~ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] [73/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/born.f90:141:32: 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | 1~~ Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:24: 70 | real(wp) :: th, ch, alpi, beti, gami | 1~~~ Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:30: 70 | real(wp) :: th, ch, alpi, beti, gami | 1~~~ Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] ../src/solv/born.f90:70:36: 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.f90:141:37: note: ‘r1’ was declared here 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^~ [74/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/cm5.f90:34:22: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1~~~ Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] [75/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/kernel.f90:731:29: 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp | 1~~ Warning: Unused variable ‘eab’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:677:28: 677 | real(wp) :: aa, r2, gg, arg, bp | 1~~ Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:678:26: 678 | real(wp) :: dd, expd, fgb, fgb2, dfgb | 1~~ Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:677:24: 677 | real(wp) :: aa, r2, gg, arg, bp | 1~ Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:672:22: 672 | integer :: i, j, nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:618:28: 618 | real(wp) :: aa, r2, gg, arg, bp | 1~~ Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:618:33: 618 | real(wp) :: aa, r2, gg, arg, bp | 1~ Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:613:22: 613 | integer :: i, j, nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:24: 527 | real(wp) :: gg,expa,aii,egb | 1~~ Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:30: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~~ Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:525:31: 525 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~~ Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:19: 527 | real(wp) :: gg,expa,aii,egb | 1~~~ Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:525:22: 525 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~~ Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:527:16: 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.f90:520:21: 520 | integer :: i,j,k,nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:526:50: 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.f90:528:22: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~ Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:26: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~ Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:528:16: 528 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~~~ Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:423:24: 423 | real(wp) :: gg,expa,aii,egb | 1~~ Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:30: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~~ Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:421:31: 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.f90:416:21: 416 | integer :: i,j,k,nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:22: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~ Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:26: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~ Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:424:16: 424 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~~~ Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:311:47: 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.f90:310:58: 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.f90:211:33: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~~ Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:208:35: 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1~~ Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:210:20: 210 | real(wp) :: gg, expa | 1~~~ Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:208:24: 208 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1~~ Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:210:16: 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.f90:204:24: 204 | integer :: i, j, k, nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:209:63: 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.f90:211:23: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~ Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:28: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~ Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:211:16: 211 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~~~ Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:33: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~~ Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:100:35: 100 | real(wp) :: aa, r2, fgb, fgb2, br3 | 1~~ Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:101:36: 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.f90:100:29: 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.f90:96:24: 96 | integer :: i, j, k, nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:23: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~ Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:28: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~ Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/kernel.f90:103:16: 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1~~~~ Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] [76/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/ddcosmo/solver.f90:532:20: 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.f90:466:24: 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.f90:425:20: 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.f90:89:25: 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.f90:93:66: note: ‘bmat.dim[0].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^~~~~~~~~~ ../src/solv/ddcosmo/solver.f90:93:66: 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.f90:93:52: 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.f90:93:52: 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.f90:93:52: note: ‘e_diis.dim[1].ubound’ was declared here 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^~~~~~~~~~~~ [77/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/sasa.f90:156:19: 156 | real(wp) :: uj,uj3,ah3uj2 | 1~~ Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] ../src/solv/sasa.f90:76:20: 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1~~ Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/solv/sasa.f90:76:38: 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1~~ Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] [78/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [79/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [80/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [81/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/atomlist.f90:348:37: 348 | character(len=:), allocatable :: buffer | 1~~~~~ Warning: Unused variable ‘buffer’ declared at (1) [-Wunused-variable] ../src/type/atomlist.f90:349:28: 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.f90:165:72: 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.f90:165:48: 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.f90:165:56: 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.f90:153:49: 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.f90:153:57: 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.f90:153:1: 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.f90:165:1: 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] [82/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [83/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [84/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [85/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [86/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:66:15: 66 | real*8 vel(3) | 1~~~~~ Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:64:15: 64 | real*8 virsh(3),tstep | 1~~~~~~~ Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:32:34: 32 | subroutine init_shake(nat,at,xyz,topo) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/gfnff/shake_module.f90:43:40: 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.f90:39:31: 39 | integer :: iat,jat,i,j,jmin | 1~~~ Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:43:36: 43 | integer list(nat*(nat+1)/2),lin,ij | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:43:16: 43 | integer list(nat*(nat+1)/2),lin,ij | 1~~~~~~~~~~~~~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:19: 40 | real*8 :: minrij,rij,wthr | 1~~~~~ Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:26: 40 | real*8 :: minrij,rij,wthr | 1~~ Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:38:19: 38 | real*8 :: wbo(nat,nat) | 1~~~~~~~~~~~ Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] ../src/gfnff/shake_module.f90:40:30: 40 | real*8 :: minrij,rij,wthr | 1~~~ Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] [87/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [88/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [89/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [90/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [91/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [92/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [93/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [94/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [95/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [96/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/environment.f90:245:1: 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.f90:254:15: 254 | logical :: isError0 | 1~~~~~~~ Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] ../src/type/environment.f90:196:15: 196 | integer :: iLog | 1~~~ Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] [97/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/coulomb/ewald.f90:389:26: 389 | character(len=100) :: errorString | 1~~~~~~~~~~ Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] ../src/coulomb/ewald.f90:321:26: 321 | character(len=100) :: errorString | 1~~~~~~~~~~ Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] ../src/coulomb/ewald.f90:239:26: 239 | character(len=100) :: errorString | 1~~~~~~~~~~ Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] [98/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [99/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [100/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/lapack/trf.f90:393:36: 393 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1~~~~~~~~~~~ Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] ../src/mctc/lapack/trf.f90:362:36: 362 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1~~~~~~~~~~~ Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] [101/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:483:1: 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.f90:88:21: 88 | integer :: assigned_to_frag(nspin) | 1~~~~~~~~~~~~~~~~~~~~~~ Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] ../src/gfnff/frag_hess.f90:514:23: 514 | pure subroutine com(n,at,xyz,sum3) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [102/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [103/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [104/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [105/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [106/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [107/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/mctc/error.f90:69:24: 69 | subroutine xtb_wsigint(signal) bind(c) | 1~~~~~ Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] ../src/mctc/error.f90:78:25: 78 | subroutine xtb_wsigterm(signal) bind(c) | 1~~~~~ Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] [108/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [109/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [110/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [111/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [112/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [113/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [114/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [115/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:306:28: 306 | real(dp),allocatable :: temp(:) | 1~~~~~~ Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] ../src/mctc/linalg.f90:271:28: 271 | real(sp),allocatable :: temp(:) | 1~~~~~~ Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] [116/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/cosmo.f90:835:39: 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:810:13: 810 | real(wp) rcutn2, srcut2 | 1~~~~~ Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:719:28: 719 | integer :: iat, ig, ii, c1, c2, cr | 1~ Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:719:32: 719 | integer :: iat, ig, ii, c1, c2, cr | 1~ Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:719:36: 719 | integer :: iat, ig, ii, c1, c2, cr | 1~ Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:722:62: 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) | 1~~~~~~~ Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:720:16: 720 | real(wp) :: fep | 1~~ Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:722:53: 722 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) | 1~~~~~~ Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:43: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~ Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:47: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~ Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:51: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~ Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:650:30: 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1~~~~~~ Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:37: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:646:20: 646 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~~~~~~ Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:647:21: 647 | real(wp) :: tol, r_norm | 1~~~~~ Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:650:39: 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1~~~~~~~~ Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:650:50: 650 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1~~~~~~~~~ Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:43: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~ Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:47: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~ Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:51: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~ Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:549:37: 549 | integer :: iat, istatus, n_iter, info, c1, c2, cr | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:550:21: 550 | real(wp) :: tol, r_norm | 1~~~~~ Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:553:50: 553 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) | 1~~~~~~~~~ Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:401:23: 401 | real(wp) :: xx(1), esolv, keps | 1~~~~ Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:374:35: 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:374:50: 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1~~ Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:401:16: 401 | real(wp) :: xx(1), esolv, keps | 1~~~~ Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/solv/cosmo.f90:374:40: 374 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1~~ Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:347:28: 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:347:33: 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1~~ Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:347:38: 347 | subroutine getEnergy(self, env, qat, qsh, energy) | 1~~ Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:289:37: 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1~~ Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:289:55: 289 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1~~~~~~~~~ Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:247:25: 247 | subroutine update(self, env, num, xyz) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/cosmo.f90:247:30: 247 | subroutine update(self, env, num, xyz) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [117/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1096:16: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~ Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:24: 1098 | real(wp) :: gg,expa,aii,egb | 1~~ Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:44: 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.f90:1099:30: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~~ Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:47: 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.f90:1096:31: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~~ Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:19: 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.f90:1097:27: 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.f90:1097:32: 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.f90:1097:38: 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.f90:1101:16: 1101 | real(wp) :: dr(3),r | 1~~~~ Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:19: 1098 | real(wp) :: gg,expa,aii,egb | 1~~~ Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:22: 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.f90:1096:22: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~~ Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:26: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~~~ Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1098:16: 1098 | real(wp) :: gg,expa,aii,egb | 1~ Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1100:16: 1100 | real(wp) :: grddbi,grddbj | 1~~~~~ Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1100:23: 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.f90:1092:15: 1092 | integer :: kk | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1091:21: 1091 | integer :: i,j,k,nnj | 1~~ Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1097:50: 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.f90:1097:16: 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.f90:1099:22: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~ Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:26: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~ Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1099:16: 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 1~~~~ Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1096:19: 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1033:39: 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.f90:1012:22: 1012 | real(wp) :: hbed, dhbed | 1~~~~ Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:21: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1~~~ Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1012:16: 1012 | real(wp) :: hbed, dhbed | 1~~~ Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1011:16: 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.f90:1011:20: 1011 | integer :: iz, nhb | 1~~ Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1013:30: 1013 | real(wp) :: smaxd, sasad, sasaw | 1~~~~ Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:16: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1~~ Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:35: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1~ Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:31: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1~ Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1014:27: 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 1~ Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1016:21: 1016 | real(wp) :: wbh, wah | 1~~ Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:1016:16: 1016 | real(wp) :: wbh, wah | 1~~ Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:932:47: 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.f90:948:13: 948 | real(wp) rcutn2, lrcut2, srcut2 | 1~~~~~ Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:851:13: 851 | real(wp) rcutn2, lrcut2, srcut2 | 1~~~~~ Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] ../src/solv/gbsa.f90:603:30: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:603:35: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:603:50: 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) | 1~~ Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:555:33: 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.f90:555:43: 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.f90:528:28: 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:528:38: 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 1~~ Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:27: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:37: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1~~ Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:498:55: 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) | 1~~~~~~~~~ Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:32: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:37: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:448:42: 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) | 1~~ Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/solv/gbsa.f90:220:27: 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [118/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:70:16: 70 | real(wp) :: time_cpu | 1~~~~~~~ Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] ../src/type/timer.f90:71:16: 71 | real(wp) :: time_wall | 1~~~~~~~~ Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] [119/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/topology.f90:122:26: 122 | integer :: pos, last, length | 1~~~~~ Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] ../src/type/topology.f90:122:15: 122 | integer :: pos, last, length | 1~~ Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] [120/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [121/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [122/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/tblite/restart.F90:79:29: 79 | subroutine dumpRestart(env, chk, fname) | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:79:34: 79 | subroutine dumpRestart(env, chk, fname) | 1~~~~ Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:29: 34 | subroutine loadRestart(env, chk, fname, success) | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:34: 34 | subroutine loadRestart(env, chk, fname, success) | 1~~~~ Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] ../src/tblite/restart.F90:34:41: 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] [123/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/wignerseitzcell.f90:121:25: 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs | 1~~~~~ Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] ../src/type/wignerseitzcell.f90:122:30: 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight | 1~~~~~~~ Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] [124/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [125/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [126/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/solv/model.f90:187:15: 187 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [127/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/anharmlib.f90:34:25: 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.f90:34:21: note: ‘mem’ was declared here 34 | integer i,j,k,kk,mem,it1,it2,icall | ^~~ [128/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [129/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/approxrab.f90:216:15: 216 | integer :: iat,jat,ati,atj | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:216:19: 216 | integer :: iat,jat,ati,atj | 1~~ Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:200:33: 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.f90:163:15: 163 | integer :: iat,jat,ati,atj | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:163:19: 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.f90:168:19: 168 | real(wp) :: ff,tmp | 1~~ Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:117:15: 117 | integer :: iat,jat,ati,atj | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/approxrab.f90:117:19: 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.f90:98:37: 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] [130/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/basic_geo.f90:380:24: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1~~~ Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:380:29: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn | 1~~~ Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:259:16: 259 | real(wp) rab,rbc,thab,thbc,valijk | 1~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:259:20: 259 | real(wp) rab,rbc,thab,thbc,valijk | 1~~ Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:260:32: 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test | 1~~ Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:102:38: 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1~~~ Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:102:43: 102 | real(wp) sinphi,cosphi,onenner,thab,thbc | 1~~~ Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/basic_geo.f90:107:50: 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1~ Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] [131/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/bfgs.f90:131:34: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1~~~ Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:131:46: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1~~~~ Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:131:40: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1~~~~ Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:105:24: 105 | subroutine powell(nat3,gnorm,grad,grado,dx,hess) | 1~~~~ Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] ../src/bfgs.f90:131:28: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD | 1~~~ Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:34: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1~~~ Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:46: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1~~~~ Warning: Unused variable ‘dampd’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:40: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1~~~~ Warning: Unused variable ‘dampo’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:48:16: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1~~~ Warning: Unused variable ‘ddot’ declared at (1) [-Wunused-variable] ../src/bfgs.f90:20:22: 20 | subroutine bfgs(nat3,gnorm,grad,grado,dx,hess) | 1~~~~ Warning: Unused dummy argument ‘gnorm’ at (1) [-Wunused-dummy-argument] ../src/bfgs.f90:48:28: 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1~~~ Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] [132/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [133/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/data.f90:690:38: 690 | integer :: nElem, iZp, iSh, lAng, iKind | 1~~~~ Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] ../src/xtb/data.f90:619:30: 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & | 1~~~~~ Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/xtb/data.f90:368:34: 368 | subroutine writeInfo(self, unit, num) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [134/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:62:13: 62 | real(wp) tmp(n) | 1~~~~~ Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [135/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [136/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [137/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/gfn1.f90:710:15: 710 | logical :: valShell(0:3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:636:15: 636 | integer :: iZp, iSh, jSh | 1~~ Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:635:30: 635 | integer :: mShell, nPrim, lAng | 1~~~ Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:635:23: 635 | integer :: mShell, nPrim, lAng | 1~~~~ Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn1.f90:637:15: 637 | logical :: valShell(0:3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [138/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [139/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [140/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:284:39: 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.f90:284:44: 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.f90:284:49: 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.f90:265:37: 265 | subroutine constrain_dihedral(fix,n,at,xyz,g,e) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:282:12: 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.f90:283:12: 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.f90:282:55: 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.f90:280:44: 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.f90:280:60: 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.f90:280:52: 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.f90:282:46: 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.f90:282:31: 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.f90:279:19: 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.f90:283:49: 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.f90:283:54: 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.f90:284:12: 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.f90:284:15: 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.f90:284:18: 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.f90:282:60: 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.f90:284:59: 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.f90:284:64: 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.f90:283:46: 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.f90:279:26: 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.f90:279:23: 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.f90:279:36: 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.f90:282:15: 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.f90:279:42: 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.f90:282:20: 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.f90:279:12: 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.f90:282:34: 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.f90:282:40: 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.f90:282:52: 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.f90:284:21: 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.f90:284:27: 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.f90:284:33: 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.f90:282:25: 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.f90:280:12: 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.f90:280:30: 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.f90:280:18: 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.f90:280:24: 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.f90:280:37: 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.f90:282:63: 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.f90:279:30: 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.f90:284:56: 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.f90:225:39: 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.f90:225:44: 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.f90:225:49: 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.f90:208:34: 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.f90:223:12: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:19: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:26: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:223:33: 223 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:221:19: 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.f90:225:12: 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.f90:225:15: 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.f90:225:18: 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.f90:225:59: 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.f90:225:64: 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.f90:221:26: 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.f90:221:23: 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.f90:221:36: 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.f90:221:42: 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.f90:221:12: 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.f90:225:21: 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.f90:225:27: 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.f90:225:33: 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.f90:224:63: 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.f90:225:56: 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.f90:182:39: 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.f90:182:44: 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.f90:182:49: 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.f90:165:33: 165 | subroutine constrain_dist(fix,n,at,xyz,g,e) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:180:12: 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.f90:181:12: 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.f90:180:55: 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.f90:179:12: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:19: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:26: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:179:33: 179 | real(wp)dda(3),ddb(3),ddc(3),ddd(3) | 1~~~~~ Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] ../src/constrain_pot.f90:178:44: 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.f90:178:60: 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.f90:178:52: 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.f90:180:46: 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.f90:181:42: 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.f90:181:24: 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.f90:180:31: 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.f90:181:57: 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.f90:182:12: 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.f90:182:15: 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.f90:182:18: 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.f90:180:60: 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.f90:182:59: 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.f90:182:64: 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.f90:181:20: 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.f90:181:15: 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.f90:177:34: 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.f90:180:15: 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.f90:177:40: 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.f90:180:20: 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.f90:180:34: 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.f90:180:40: 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.f90:180:52: 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.f90:182:21: 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.f90:182:27: 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.f90:182:33: 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.f90:180:25: 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.f90:178:12: 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.f90:178:30: 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.f90:181:46: 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.f90:178:18: 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.f90:178:24: 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.f90:178:37: 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.f90:180:63: 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.f90:177:28: 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.f90:181:30: 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.f90:181:36: 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.f90:182:56: 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.f90:88:28: 88 | subroutine qpothess2(fix,n,at,xyz,h) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:99:38: 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.f90:99:19: 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.f90:99:16: 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.f90:99:22: 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.f90:99:25: 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.f90:46:32: 46 | subroutine constrain_pos(fix,n,at,xyz,g,e) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/constrain_pot.f90:20:34: 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [141/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:512:36: 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.f90:521:25: 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.f90:487:18: 487 | integer :: i,so,sr | 1~ Warning: Unused variable ‘so’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:344:13: 344 | real(8) fs_x0,fs_x1,fss_x0,fss_x1 | 1~~~~ Warning: Unused variable ‘fs_x0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:344:19: 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.f90:345:13: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:16: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:19: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:22: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:25: 345 | real(8) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:345:28: 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.f90:45:16: 45 | real(8) :: strecke_X_inc, temp_strecke_X | 1~~~~~~~~~~~~ Warning: Unused variable ‘strecke_x_inc’ declared at (1) [-Wunused-variable] ../src/cqpath.f90:45:31: 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.f90:151:13: note: ‘x_wert’ was declared here 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^~~~~~ [142/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/david2.f90:250:29: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~ Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david2.f90:241:40: 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 | 1~~ Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] ../src/david2.f90:239:17: 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1~~~~~~~ Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] ../src/david2.f90:239:26: 239 | integer iter,ineue(1),janf!,lun1,lun2 | 1~~~ Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] ../src/david2.f90:240:46: 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu | 1~~~ Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] ../src/david2.f90:250:43: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~~~~ Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david2.f90:52:29: 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~ Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david2.f90:45:40: 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 | 1~~ Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] ../src/david2.f90:43:17: 43 | integer iter,ineue(1),janf,lun1,lun2 | 1~~~~~~~ Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] ../src/david2.f90:43:26: 43 | integer iter,ineue(1),janf,lun1,lun2 | 1~~~ Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] ../src/david2.f90:44:46: 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu | 1~~~ Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] ../src/david2.f90:52:43: 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~~~~ Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] [143/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [144/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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:418:30: 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) | 1~ Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] ../src/drsp.f:502:38: 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:502:42: 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:502:26: 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:60:16: 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 | ^ [145/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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:653:19: 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:328:19: 328 | integer i,m,mp1 | 1~~ Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] ../src/david.f:60:30: 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~ Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david.f:60:44: 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~~~~ Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] ../src/david.f:385:30: 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1~~~~~~ Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] ../src/david.f:385:44: 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:54:66: 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:379:66: warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^~~~~~~ [146/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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 | ^ [147/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [148/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [149/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [150/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [151/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:86:29: 86 | integer :: i,ii,j,k,l,m,mm | 1~ Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] [152/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/fragment.f90:75:35: 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] [153/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [154/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [155/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:22:14: note: ‘mem’ was declared here 22 | integer i,mem | ^~~ [156/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfn_prparam.f90:18:36: 18 | subroutine gfn1_prparam(iunit,n,at,par) | 1~~ Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] ../src/gfn_prparam.f90:84:36: 84 | subroutine gfn2_prparam(iunit,n,at,par) | 1~~ Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] ../src/gfn_prparam.f90:142:36: 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1~~ Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] [157/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/intpack.f90:1436:26: 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.f90:38:21: 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1~~~ Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] ../src/intpack.f90:38:32: 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1~~~~ Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] [158/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dipole.f90:94:26: 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.f90:38:63: 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.f90:39:25: 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.f90:37:35: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1~ Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:38: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1~ Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:30: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1~ Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:47: 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.f90:37:41: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1~ Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/dipole.f90:37:44: 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn | 1~ Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/dipole.f90:38:40: 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.f90:38:43: 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] [159/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:165:46: 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.f90:166:40: 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.f90:165:62: 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.f90:166:23: 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.f90:165:38: 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.f90:166:31: 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.f90:165:54: 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.f90:166:15: 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1~~~~~ Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] [160/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [161/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [162/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/halogen.f90:47:19: 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.f90:47:16: 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.f90:47:22: 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.f90:45:32: 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1~~ Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] [163/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/intgrad.f90:1300:24: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1~ Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1303:13: 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.f90:1307:46: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~~ Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:36: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~~ Warning: Unused variable ‘hii’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:41: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~~ Warning: Unused variable ‘hjj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1299:28: 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.f90:1304:60: 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.f90:1307:32: 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.f90:1265:55: 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.f90:1265:50: 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.f90:1303:21: 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.f90:1307:51: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~~~~~ Warning: Unused variable ‘shpoly’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1300:13: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj | 1~~~ Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:24: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~~~~~ Warning: Unused variable ‘zetaij’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:16: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~ Warning: Unused variable ‘zi’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1307:20: 1307 | real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly | 1~ Warning: Unused variable ‘zj’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1208:42: 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.f90:1208:47: 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.f90:1070:51: 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.f90:1075:13: 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.f90:1069:13: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:16: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:19: 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.f90:1074:26: 1074 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1~ Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1074:29: 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.f90:1067:37: 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.f90:1067:40: 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.f90:1067:34: 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.f90:1067:43: 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.f90:1067:46: 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.f90:1067:28: 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.f90:1067:49: 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.f90:1067:52: 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.f90:1067:31: 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.f90:1035:42: 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.f90:1075:21: 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.f90:1070:17: 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.f90:1070:20: 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.f90:1069:32: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~ Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:27: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1069:22: 1069 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:13: 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.f90:1068:33: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:38: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~~ Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:26: 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.f90:1070:29: 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.f90:1070:32: 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.f90:1070:35: 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.f90:1070:38: 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.f90:1068:23: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1068:28: 1068 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/intgrad.f90:1070:23: 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.f90:974:47: 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.f90:898:47: 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.f90:823:41: 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.f90:802:74: 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.f90:751:41: 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.f90:607:55: 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.f90:557:49: 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.f90:509:46: 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.f90:509:50: 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.f90:474:40: 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.f90:474:44: 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] [164/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/dtrafo.f90:248:23: 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.f90:34:23: 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.f90:34:34: 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] [165/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/aespot.f90:22:34: 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.f90:23:34: 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.f90:1121:37: 1121 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) | 1~~ Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1097:38: 1097 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) | 1~~ Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:1075:38: 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.f90:1037:17: 1037 | real(wp) rco,f1,f2 | 1~ Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1037:20: 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.f90:1013:23: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1~ Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:26: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1~ Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:29: 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 | 1~~~ Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/aespot.f90:1013:34: 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.f90:934:28: 934 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:943:20: 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.f90:891:29: 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.f90:891:32: 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.f90:785:27: 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.f90:796:23: 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.f90:796:27: 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.f90:796:31: 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.f90:800:22: 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.f90:798:43: 798 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 | 1~~ Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:587:34: 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.f90:587:40: 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.f90:589:35: 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.f90:589:29: 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1~ Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] ../src/aespot.f90:586:49: 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.f90:587:18: 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.f90:587:22: 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.f90:586:57: 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.f90:587:26: 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.f90:586:61: 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.f90:587:30: 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.f90:459:34: 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.f90:459:40: 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.f90:461:35: 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.f90:461:29: 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj | 1~ Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] ../src/aespot.f90:459:18: 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.f90:459:22: 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.f90:459:26: 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.f90:459:30: 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.f90:406:32: 406 | integer i,j,k,l,ii,jj,ij,kl,kj | 1~ Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] ../src/aespot.f90:406:29: 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.f90:296:22: 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.f90:289:42: 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 | 1~~ Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] ../src/aespot.f90:150:32: 150 | integer i,j,k,l,ii,jj,kl,kj,lin | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/aespot.f90:113:13: 113 | real(wp) aesi | 1~~~ Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] ../src/aespot.f90:109:28: 109 | subroutine unscalecamm(nat,at,dipm,qp) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:109:31: 109 | subroutine unscalecamm(nat,at,dipm,qp) | 1~~~ Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:114:14: 114 | integer i,iat | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/aespot.f90:92:26: 92 | subroutine scalecamm(nat,at,dipm,qp) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:92:29: 92 | subroutine scalecamm(nat,at,dipm,qp) | 1~~~ Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] ../src/aespot.f90:96:14: 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.f90:47:22: 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.f90:47:25: 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.f90:47:28: 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.f90:44:17: 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.f90:44:20: 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.f90:44:13: 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.f90:44:26: 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.f90:44:29: 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.f90:44:32: 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.f90:44:35: 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.f90:43:23: 43 | real(wp) tmp1,tmp2,tmp3,tmp4 | 1~~~ Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/aespot.f90:43:28: 43 | real(wp) tmp1,tmp2,tmp3,tmp4 | 1~~~ Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/aespot.f90:44:23: 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1~ Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] [166/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/locmode.f90:22:25: 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.f90:32:41: 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) | 1~~~~~~~~ Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] ../src/locmode.f90:29:28: 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.f90:29:55: 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.f90:30:34: 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) | 1~~~~~~~ Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] ../src/locmode.f90:30:26: 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) | 1~~~~~~ Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] ../src/locmode.f90:22:28: 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.f90:29:44: note: ‘highest’ was declared here 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^~~~~~~ [167/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [168/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [169/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/ls_rmsd.f90:57:34: 57 | real(dp), dimension(4,4) :: S, dS | 1~ Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:39: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1~ Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:43: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1~ Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/ls_rmsd.f90:55:47: 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 | 1~ Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] [170/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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) [171/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/neighbor.f90:178:44: 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.f90:178:24: 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.f90:176:26: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:29: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1~ Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:32: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:35: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1~ Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:176:23: 176 | integer iat,i,j,k,ni,ii,jj,kk,ll | 1~ Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:178:32: 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.f90:178:29: 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.f90:241:35: 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1~ Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:26: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:29: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1~ Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:32: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:35: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1~ Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:240:23: 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin | 1~ Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/neighbor.f90:241:23: 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1~ Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] [172/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/hlex.f90:20:21: 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.f90:20:42: 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.f90:37:27: 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] [173/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [174/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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) | ^ [175/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [176/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/printmold.f90:49:25: 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1~~~~~ Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] ../src/printmold.f90:49:41: 49 | integer i,j,k,icount,jcount,z,nmomax,nop | 1~~ Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] ../src/printmold.f90:158:11: 158 | real*8 dum | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/printmold.f90:157:25: 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1~~~~~ Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] ../src/printmold.f90:157:41: 157 | integer i,j,k,icount,jcount,z,nmomax,nop | 1~~ Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] [177/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [178/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:48:16: 48 | integer :: bound | 1~~~~ Warning: Unused variable ‘bound’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:44:33: 44 | integer:: blocksize, batch, dest, nproc | 1~~~ Warning: Unused variable ‘dest’ declared at (1) [-Wunused-variable] ../src/pseudodiag.f90:57:35: 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.f90:43:33: 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] [179/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:688:20: 688 | integer :: iat,info | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:686:54: 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.f90:686:46: 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.f90:228:25: 228 | integer :: nAt, nId, iAt, iId | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:226:28: 226 | integer, allocatable :: id(:) | 1~~~~ Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:228:30: 228 | integer :: nAt, nId, iAt, iId | 1~~ Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:228:20: 228 | integer :: nAt, nId, iAt, iId | 1~~ Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] ../src/type/molecule.f90:227:48: 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) | ^ [180/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/qsort.f90:69:21: 69 | integer :: i, j, ii | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] [181/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [182/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/disp/dftd3.f90:745:59: 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.f90:723:39: 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & | 1~~~ Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:693:25: 693 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:30: 693 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:61: 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.f90:695:53: 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.f90:695:57: 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.f90:696:43: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~~ Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:16: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~ Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:20: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~~ Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:37: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~ Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:696:27: 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~~~~~ Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:15: 693 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:35: 693 | integer :: iat, jat, ati, atj, ij, img | 1~ Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:39: 693 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:693:20: 693 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f90:695:24: 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.f90:695:36: 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.f90:695:16: 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.f90:695:28: 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.f90:695:48: 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.f90:695:40: 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.f90:695:44: 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.f90:484:23: 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & | 1~~~~~~ Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:393:35: 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & | 1~~~ Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f90:72:31: 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] [183/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/disp/ncoord.f90:1041:32: 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.f90:1041:37: 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.f90:969:32: 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.f90:969:37: 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.f90:770:41: 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.f90:700:50: 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.f90:700:41: 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.f90:587:45: 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.f90:481:32: 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1~~ Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:481:37: 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp | 1~ Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:397:32: 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.f90:397:37: 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.f90:346:16: 346 | real(wp) :: expterm | 1~~~~~~ Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] ../src/disp/ncoord.f90:292:32: 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1~~ Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] [184/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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:363:26: 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:363:30: 363 | . izi,izj,iat,jat,c6check,dc6i,dc6j) | 1~~ Warning: Unused dummy argument ‘jat’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd3.f:59:20: 59 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1~~~~ Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:49:45: 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:46:57: 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:47:28: 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:47:16: 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:47:22: 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:59:16: 59 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1~~ Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:60:24: 60 | real(wp) expterm,dcni | 1~~~ Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:43: 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:48:37: 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:57:16: 57 | real(wp) drik,drjk | 1~~~ Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:57:21: 57 | real(wp) drik,drjk | 1~~~ Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:16: 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:46:19: 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:46:22: 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:47:41: 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:47:45: 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:47:35: 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:45:53: 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:47:38: 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:42:15: 42 | logical echo | 1~~~ Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:20: 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:49:16: 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:49:28: 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:49:20: 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:49:32: 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:49:24: 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:49:36: 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:85:37: 85 | integer mat,linim,linjm,linkm,kk | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:79:16: 79 | real(wp) labc,rabc | 1~~~ Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:19: 85 | integer mat,linim,linjm,linkm,kk | 1~~~~ Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:25: 85 | integer mat,linim,linjm,linkm,kk | 1~~~~ Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:31: 85 | integer mat,linim,linjm,linkm,kk | 1~~~~ Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:85:15: 85 | integer mat,linim,linjm,linkm,kk | 1~~ Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:46:39: 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:46:43: 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:48:49: 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:79:21: 79 | real(wp) labc,rabc | 1~~~ Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:54:23: 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:55:16: 55 | real(wp) rik_dist,rjk_dist | 1~~~~~~~ Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:54:30: 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:55:25: 55 | real(wp) rik_dist,rjk_dist | 1~~~~~~~ Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:50: 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:52:16: 52 | real(wp) rs6,rs8 | 1~~ Warning: Unused variable ‘rs6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:52:20: 52 | real(wp) rs6,rs8 | 1~~ Warning: Unused variable ‘rs8’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:50:16: 50 | real(wp) rthr3,s6 | 1~~~~ Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:48:16: 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:48:32: 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:46:53: 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:48:27: 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:48:54: 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:66:16: 66 | real(wp) vec(3),vec2(3) | 1~~~~~ Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:66:23: 66 | real(wp) vec(3),vec2(3) | 1~~~~~~ Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:45:41: 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:45:35: 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:45:44: 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:45:38: 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:45:47: 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:469:20: 469 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1~~~~ Warning: Unused variable ‘c6chk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:461:45: 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:458:57: 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:459:28: 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:459:16: 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:459:22: 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:491:58: 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:469:16: 469 | real(wp) dc6,c6chk !d(C6ij)/d(r_ij) | 1~~ Warning: Unused variable ‘dc6’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:48: 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:470:24: 470 | real(wp) expterm,dcni | 1~~~ Warning: Unused variable ‘dcni’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:491:52: 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:457:30: 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:460:43: 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:460:37: 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:467:16: 467 | real(wp) drik,drjk | 1~~~ Warning: Unused variable ‘drik’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:467:21: 467 | real(wp) drik,drjk | 1~~~ Warning: Unused variable ‘drjk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:16: 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:458:19: 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:458:22: 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:459:41: 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:459:45: 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:459:35: 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:457:53: 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:459:38: 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:470:16: 470 | real(wp) expterm,dcni | 1~~~~~~ Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:20: 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:461:16: 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:461:28: 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:461:20: 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:461:32: 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:461:24: 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:461:36: 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:493:37: 493 | integer mat,linim,linjm,linkm,kk | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:487:16: 487 | real(wp) labc,rabc | 1~~~ Warning: Unused variable ‘labc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:19: 493 | integer mat,linim,linjm,linkm,kk | 1~~~~ Warning: Unused variable ‘linim’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:25: 493 | integer mat,linim,linjm,linkm,kk | 1~~~~ Warning: Unused variable ‘linjm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:31: 493 | integer mat,linim,linjm,linkm,kk | 1~~~~ Warning: Unused variable ‘linkm’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:493:15: 493 | integer mat,linim,linjm,linkm,kk | 1~~ Warning: Unused variable ‘mat’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:458:39: 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:458:43: 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:460:49: 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:458:30: 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:457:26: 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:458:33: 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:464:37: 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:458:36: 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:464:40: 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:487:21: 487 | real(wp) labc,rabc | 1~~~ Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:468:16: 468 | real(wp) rcovij | 1~~~~~ Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:23: 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:465:16: 465 | real(wp) rik_dist,rjk_dist | 1~~~~~~~ Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:464:30: 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:465:25: 465 | real(wp) rik_dist,rjk_dist | 1~~~~~~~ Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:50: 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:462:16: 462 | real(wp) rthr3,s6 | 1~~~~ Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:460:16: 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:460:32: 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:458:53: 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:458:47: 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:458:50: 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:460:27: 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:459:49: 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:460:54: 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:476:16: 476 | real(wp) vec(3),vec2(3) | 1~~~~~ Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:476:23: 476 | real(wp) vec(3),vec2(3) | 1~~~~~~ Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:480:30: 480 | real(wp) dc6iji,dc6ijj,x1 | 1~ Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:457:41: 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:457:35: 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:457:44: 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:457:38: 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:457:47: 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:598:37: 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1~~ Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [185/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/disp/dftd4.F90:2124:49: 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.F90:2124:16: 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.F90:2124:25: 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.F90:2124:78: 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.F90:2124:54: 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.F90:2124:20: 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.F90:2124:66: 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.F90:2124:73: 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.F90:2124:60: 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.F90:2124:31: 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.F90:2124:37: 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.F90:2124:43: 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.F90:1971:66: 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1~~~~~~ Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1971:42: 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1~~~~~~~~~~~ Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1785:42: 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) | 1~~~~~~~~~~~ Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:1545:59: 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.F90:871:25: 871 | real(wp) :: twf,norm,aiw(23) | 1~~~~~~ Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:859:40: 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.F90:859:44: 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.F90:869:24: 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.F90:869:21: 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.F90:826:16: 826 | real(wp) :: qmod,iz | 1~~~ Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:740:16: 740 | real(wp) :: qmod,iz | 1~~~ Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:652:37: 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.F90:595:25: 595 | real(wp) :: twf,norm,aiw(23) | 1~~~~~~ Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:582:36: 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.F90:582:40: 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.F90:593:24: 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.F90:593:21: 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.F90:385:27: 385 | real(wp) :: tmp1, tmp2 | 1~~~ Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:385:33: 385 | real(wp) :: tmp1, tmp2 | 1~~~ Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:278:16: 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) | 1~~~~~ Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] ../src/disp/dftd4.F90:296:26: 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.F90:298:16: 298 | real(wp) :: qmod,oth,iz | 1~~~ Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:277:38: 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.F90:62:16: 62 | integer :: cncount(0:18) | 1~~~~~~~~~~~~ Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:24: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1~~ Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:39: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1~ Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/disp/dftd4.F90:61:30: 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1~ Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] [186/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [187/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/io/reader/genformat.f90:45:36: 45 | integer :: error, ndim, ii, jj, jbatch, iline | 1~~~~~ Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] ../src/io/reader/genformat.f90:43:37: 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.f90:45:15: note: ‘error’ declared here 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^~~~~ [188/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [189/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [190/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [191/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/io/writer.f90:36:61: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1~~~~~ Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] [192/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [193/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [194/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/tblite/mapping.F90:64:52: 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.F90:64:47: 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.F90:153:1: 153 | subroutine feature_not_implemented(env) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] [195/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gdisp0.f90:1072:59: 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.f90:1050:39: 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & | 1~~~ Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:1020:25: 1020 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:30: 1020 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:61: 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.f90:1022:53: 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.f90:1022:57: 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.f90:1023:43: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~~ Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:16: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~ Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:20: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~~ Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:37: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~ Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1023:27: 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1~~~~~~~ Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:15: 1020 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:35: 1020 | integer :: iat, jat, ati, atj, ij, img | 1~ Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:39: 1020 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1020:20: 1020 | integer :: iat, jat, ati, atj, ij, img | 1~~ Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:1022:24: 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.f90:1022:36: 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.f90:1022:16: 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.f90:1022:28: 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.f90:1022:48: 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.f90:1022:40: 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.f90:1022:44: 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.f90:805:30: 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & | 1~~~~~~ Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:714:22: 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & | 1~~~~~~~ Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:714:45: 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & | 1~~~ Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gdisp0.f90:118:31: 118 | integer :: iat, ati, iref, icount | 1~~~~~ Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:58:31: 58 | integer :: iat, ati, iref, icount | 1~~~~~ Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] ../src/gfnff/gdisp0.f90:43:1: 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘weight_references’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:162:1: 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) | ^~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:407:1: 407 | subroutine disp_gradient_latp & | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:804:1: 804 | subroutine d3_full_gradient_neigh & | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] ../src/gfnff/gdisp0.f90:865:1: 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] [196/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:141:30: 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.f90:141:30: 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.f90:141:30: 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.f90:141:30: 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.f90:141:30: 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.f90:141:30: note: ‘alphar[8]’ was declared here 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ [197/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [198/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/dispersion.f90:80:28: 80 | integer, allocatable :: itbl(:) | 1~~~~~~ Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] [199/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [200/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/gfn2.f90:878:15: 878 | logical :: valShell(0:3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:818:15: 818 | integer :: iZp, iSh, jSh | 1~~ Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:817:30: 817 | integer :: mShell, nPrim, lAng | 1~~~ Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:817:23: 817 | integer :: mShell, nPrim, lAng | 1~~~~ Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn2.f90:819:15: 819 | logical :: valShell(0:3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] [201/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [202/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/neighbor.f90:596:31: 596 | integer :: i,j,s,k,kk, lin | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:595:19: 595 | integer :: trVecInt2(3,iTrDim) | 1~~~~~~~~~~~~~~~~~~ Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:547:41: 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.f90:387:18: 387 | integer :: indx | 1~~~ Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] ../src/gfnff/neighbor.f90:107:34: 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.f90:154:19: note: ‘sh’ was declared here 154 | real(wp) :: sh | ^~ [203/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [204/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/type/coulomb.f90:177:15: 177 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [205/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/coulomb/gaussian.f90:145:15: 145 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [206/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_ini2.f90:2173:22: 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.f90:1938:49: 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.f90:1947:36: 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.f90:1837:55: 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.f90:1689:25: 1689 | real(wp) :: tsqrt2pi,bohr | 1~~~ Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1682:29: 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.f90:1682:32: 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.f90:1683:19: 1683 | integer :: ij,lj | 1~ Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1687:19: 1687 | real(wp) :: r2,r0 | 1~ Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1686:23: 1686 | real(wp) :: gammij,sief1,sief2 | 1~~~~ Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1686:29: 1686 | real(wp) :: gammij,sief1,sief2 | 1~~~~ Warning: Unused variable ‘sief2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1570:29: 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.f90:1592:25: 1592 | real(wp) :: tsqrt2pi,bohr | 1~~~ Warning: Unused variable ‘bohr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1585:29: 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.f90:1585:32: 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.f90:1586:19: 1586 | integer :: ij,lj | 1~ Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1590:19: 1590 | real(wp) :: r2,r0 | 1~ Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1589:23: 1589 | real(wp) :: gammij,sief1,sief2 | 1~~~~ Warning: Unused variable ‘sief1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1589:29: 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.f90:1391:45: 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.f90:1391:36: 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.f90:1391:39: 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.f90:1391:42: 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.f90:1384:24: 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.f90:1396:20: 1396 | real*8 w(n),av,sd | 1~ Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1389:45: 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.f90:1389:36: 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.f90:1389:39: 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.f90:1389:42: 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.f90:1390:45: 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.f90:1390:36: 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.f90:1390:39: 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.f90:1390:42: 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.f90:1384:33: 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.f90:1396:23: 1396 | real*8 w(n),av,sd | 1~ Warning: Unused variable ‘sd’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1372:15: 1372 | integer ati,atj | 1~~ Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1372:19: 1372 | integer ati,atj | 1~~ Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1366:35: 1366 | subroutine hbonds(i,j,ci,cj,param,topo) | 1~~~~ Warning: Unused dummy argument ‘param’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_ini2.f90:1259:27: 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.f90:1274:24: 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.f90:1274:34: 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.f90:1274:37: 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.f90:1274:41: 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.f90:1274:30: 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.f90:1259:59: 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.f90:1213:38: 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.f90:1133:28: 1133 | logical :: iTr_same, AH_diff, ldum(4) | 1~~~~~~ Warning: Unused variable ‘ah_diff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1124:38: 1124 | integer :: ii,jj,iTr,iTrA,iTrH,iTrB | 1~~~ Warning: Unused variable ‘itrb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1133:37: 1133 | logical :: iTr_same, AH_diff, ldum(4) | 1~~~~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1126:18: 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.f90:1035:28: 1035 | logical :: iTr_same, AH_diff, ldum(4) | 1~~~~~~ Warning: Unused variable ‘ah_diff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1035:37: 1035 | logical :: iTr_same, AH_diff, ldum(4) | 1~~~~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:1027:18: 1027 | integer :: lin | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:947:26: 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.f90:947:65: 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.f90:960:37: 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.f90:947:33: 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.f90:965:19: 965 | real(wp) :: vec1, vec2 | 1~~~ Warning: Unused variable ‘vec1’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:965:25: 965 | real(wp) :: vec1, vec2 | 1~~~ Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:875:25: 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.f90:891:16: 891 | real(wp) dum, rab | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:875:73: 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.f90:889:24: 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.f90:889:40: 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.f90:875:32: 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.f90:763:26: 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.f90:775:24: 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.f90:775:34: 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.f90:775:37: 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.f90:775:41: 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.f90:775:30: 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.f90:513:48: 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.f90:482:25: 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.f90:61:19: 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.f90:56:24: 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.f90:59:61: 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.f90:59:15: 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.f90:60:71: 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.f90:59:28: 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.f90:56:39: 56 | logical etacoord,da,strange_iat,metal_iat | 1~~~~~~~~ Warning: Unused variable ‘metal_iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:59:25: 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.f90:59:77: 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.f90:56:27: 56 | logical etacoord,da,strange_iat,metal_iat | 1~~~~~~~~~~ Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini2.f90:2075:7: 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.f90:60:24: note: ‘im’ was declared here 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^~ [207/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/coulomb/klopmanohno.f90:198:15: 198 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [208/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [209/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [210/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/gfn0.f90:792:20: 792 | integer :: iZp, iSh | 1~~ Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:792:15: 792 | integer :: iZp, iSh | 1~~ Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:791:30: 791 | integer :: mShell, nPrim, lAng | 1~~~ Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:791:23: 791 | integer :: mShell, nPrim, lAng | 1~~~~ Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:793:15: 793 | logical :: valShell(0:3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] ../src/xtb/gfn0.f90:767:30: 767 | subroutine initCoulomb(self, nShell) | 1~~~~~ Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] [211/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/xtb/repulsion.F90:186:35: 186 | real(wp) :: alpha, zeff, kExp, cutoff2 | 1~~~~~~ Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] [212/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [213/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [214/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [215/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lbfgs_anc/lbfgs.f90:161:23: 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.f90:117:25: 117 | integer :: thisiter, lastiter, mem | 1~~~~~~~ Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/lbfgs.f90:67:38: 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [216/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [217/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [218/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [219/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:302:1: 302 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] [220/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/eeq_model.f90:1078:16: 1078 | real(wp) :: arg,tmp,dtmp | 1~~ Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1087:16: 1087 | real(wp) :: cf ! convergence factor | 1~ Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1068:28: 1068 | real(wp),allocatable :: dAmatdL(:,:,:) | 1~~~~~~~~~~~~~ Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:29: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1~~~~~~~ Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1078:24: 1078 | real(wp) :: arg,tmp,dtmp | 1~~~ Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1070:28: 1070 | real(wp),allocatable :: dXvecdL(:,:,:) | 1~~~~~~~~~~~~~ Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1111:32: 1111 | real(wp) :: gborn, ghb, r3, erft | 1~~~ Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:16: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1~~~~ Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1077:16: 1077 | real(wp) :: gamij,gamij2 | 1~~~~ Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1077:22: 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.f90:1076:25: 1076 | real(wp) :: r,rij(3),r2 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1111:28: 1111 | real(wp) :: gborn, ghb, r3, erft | 1~ Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1089:28: 1089 | integer :: rep_cn(3) | 1~~~~~~~~ Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1076:18: 1076 | real(wp) :: r,rij(3),r2 | 1~~~~~ Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:22: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1~~~~~ Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1086:38: 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) | 1~~~~~~~~ Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:1085:16: 1085 | integer :: wscAt | 1~~~~ Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:735:16: 735 | real(wp) :: arg,tmp,dtmp | 1~~ Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:29: 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.f90:735:24: 735 | real(wp) :: arg,tmp,dtmp | 1~~~ Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:16: 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.f90:734:16: 734 | real(wp) :: gamij,gamij2 | 1~~~~ Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:734:22: 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.f90:733:25: 733 | real(wp) :: r,rij(3),r2 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:733:18: 733 | real(wp) :: r,rij(3),r2 | 1~~~~~ Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:743:22: 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.f90:743:38: 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.f90:742:16: 742 | integer :: wscAt | 1~~~~ Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:383:22: 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.f90:275:16: 275 | integer :: dx,dy,dz,i,itr | 1~ Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:19: 275 | integer :: dx,dy,dz,i,itr | 1~ Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:275:22: 275 | integer :: dx,dy,dz,i,itr | 1~ Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:277:16: 277 | real(wp) :: t(3),dtmp,stmp(3) | 1~~~ Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:16: 245 | integer :: dx,dy,dz,itr | 1~ Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:19: 245 | integer :: dx,dy,dz,itr | 1~ Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:245:22: 245 | integer :: dx,dy,dz,itr | 1~ Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:247:16: 247 | real(wp) :: t(3) | 1~~~ Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:184:16: 184 | real(wp) :: gVec(3) | 1~~~~~~ Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:15: 183 | integer :: iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:20: 183 | integer :: iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:25: 183 | integer :: iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:183:30: 183 | integer :: iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:96:38: 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) | 1~~~~~~ Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:32: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:37: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:42: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] ../src/eeq_model.f90:95:47: 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1~~ Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] [221/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [222/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/generate_wsc.f90:32:22: 32 | integer :: ii,jj,ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [223/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:4285:25: 4285 | integer :: iat, jat, izp, jzp, img | 1~~ Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4285:30: 4285 | integer :: iat, jat, izp, jzp, img | 1~~ Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4175:25: 4175 | integer :: iat, jat, izp, jzp, img | 1~~ Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4175:30: 4175 | integer :: iat, jat, izp, jzp, img | 1~~ Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4140:29: 4140 | real(wp), allocatable :: dXvecdr(:,:,:) | 1~~~~~~~~~~~~~ Warning: Unused variable ‘dxvecdr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4066:15: 4066 | real(wp) :: a(100) | 1~~~~~ Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4063:15: 4063 | real(wp) :: cfCurr | 1~~~~~ Warning: Unused variable ‘cfcurr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4065:37: 4065 | real(wp) :: lenR, minTmp, gr_diff,diffMin | 1~~~~~~ Warning: Unused variable ‘diffmin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4059:15: 4059 | real(wp) :: gPart, rPart | 1~~~~ Warning: Unused variable ‘gpart’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4065:29: 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.f90:4065:21: 4065 | real(wp) :: lenR, minTmp, gr_diff,diffMin | 1~~~~~ Warning: Unused variable ‘mintmp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:4059:22: 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.f90:3277:15: 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.f90:3277:21: 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.f90:3277:27: 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.f90:3264:58: 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.f90:3264:64: 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.f90:3152:35: 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.f90:3155:11: 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.f90:3155:17: 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.f90:3159:11: 3159 | real*8 gqa,gqb,gqx | 1~~ Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3159:15: 3159 | real*8 gqa,gqb,gqx | 1~~ Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3159:19: 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.f90:3157:11: 3157 | real*8 qa,qb,qx | 1~ Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:3151:38: 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.f90:3151:43: 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.f90:2841:14: 2841 | real*8 delr | 1~~~ Warning: Unused variable ‘delr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2808:38: 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.f90:2820:14: 2820 | real*8 eabh | 1~~~ Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2786:46: 2786 | & gdr,param,topo,neigh,sigma,exitRun, mcf_ehb) | 1~~~~~~ Warning: Unused dummy argument ‘exitrun’ at (1) [-Wunused-dummy-argument] ../src/gfnff/gfnff_eg.f90:2824:14: 2824 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2824:18: 2824 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2824:22: 2824 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2838:31: 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.f90:2838:43: 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.f90:2838:34: 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.f90:2831:15: 2831 | logical mask_nb,t_mask(20) | 1~~~~~~ Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2830:14: 2830 | real*8 outl_nb,outl_nb_tot | 1~~~~~~ Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2805:41: 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.f90:2815:14: 2815 | real*8 ratio,qhoutl,radab | 1~~~~ Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2805:46: 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.f90:2785:59: 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.f90:2785:65: 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.f90:2812:26: 2812 | real*8 phi,phi0,r0,t0,fc,tshift,bshift | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2804:14: 2804 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2804:17: 2804 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2804:20: 2804 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2507:14: 2507 | real*8 denom,ratio,qhoutl,radab | 1~~~~ Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2503:38: 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.f90:2512:14: 2512 | real*8 eabh | 1~~~ Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2516:14: 2516 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2516:18: 2516 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2516:22: 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.f90:2501:41: 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.f90:2507:20: 2507 | real*8 denom,ratio,qhoutl,radab | 1~~~~ Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2501:46: 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.f90:2484:56: 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.f90:2484:62: 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.f90:2500:14: 2500 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2500:17: 2500 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2500:20: 2500 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2261:14: 2261 | real*8 denom,ratio,qhoutl,radab | 1~~~~ Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2257:38: 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.f90:2266:14: 2266 | real*8 eabh | 1~~~ Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2270:14: 2270 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2270:18: 2270 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2270:22: 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.f90:2255:41: 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.f90:2261:20: 2261 | real*8 denom,ratio,qhoutl,radab | 1~~~~ Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2255:46: 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.f90:2237:59: 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.f90:2238:19: 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.f90:2254:14: 2254 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2254:17: 2254 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2254:20: 2254 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2091:38: 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.f90:2097:14: 2097 | real*8 eabh | 1~~~ Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2101:14: 2101 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2101:18: 2101 | real*8 gqa,gqb,gqh | 1~~ Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2101:22: 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.f90:2094:23: 2094 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh | 1~~~~ Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2089:14: 2089 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2089:17: 2089 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:2089:20: 2089 | real*8 xm,ym,zm | 1~ Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1935:28: 1935 | real(wp),allocatable :: A (:,:), x_right(:) | 1~~~~~~ Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1932:24: 1932 | integer :: m,i,j,k,ii,ij | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1934:32: 1934 | real(wp) :: gammij,tsqrt2pi,r2,tmp | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1792:32: 1792 | real(wp) :: gammij,tsqrt2pi,r2,tmp | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1631:12: 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.f90:1631:38: 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.f90:1639:19: 1639 | real*8 dampjl,damp2jl,valijklff | 1~~~~~~ Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1639:12: 1639 | real*8 dampjl,damp2jl,valijklff | 1~~~~~ Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1635:18: 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.f90:1632:18: 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.f90:1632:26: 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.f90:1632:46: 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.f90:1632:12: 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.f90:1636:33: 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.f90:1632:15: 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.f90:1631:15: 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.f90:1638:12: 1638 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1~~~~ Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1633:30: 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.f90:1634:12: 1634 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~ Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1638:22: 1638 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1~~~ Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1637:40: 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.f90:1632:40: 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.f90:1632:34: 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.f90:1633:49: 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.f90:1635:12: 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.f90:1631:20: 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.f90:1631:26: 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.f90:1631:32: 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.f90:1635:26: 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.f90:1635:31: 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.f90:1573:71: 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.f90:1584:12: 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.f90:1584:41: 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.f90:1587:17: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~ Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:29: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~~ Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:44: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~~ Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1592:19: 1592 | real*8 dampjl,damp2jl,valijklff | 1~~~~~~ Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:42: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1~~~~~~ Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:22: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~ Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1587:37: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~ Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1592:12: 1592 | real*8 dampjl,damp2jl,valijklff | 1~~~~~ Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:35: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1~~~~~ Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1588:18: 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.f90:1585:18: 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.f90:1585:26: 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.f90:1585:46: 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.f90:1585:12: 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.f90:1589:33: 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.f90:1585:15: 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.f90:1584:18: 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.f90:1591:12: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1~~~~ Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1586:30: 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.f90:1587:12: 1587 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~ Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1591:22: 1591 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl | 1~~~ Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1590:40: 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.f90:1585:40: 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.f90:1585:34: 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.f90:1586:49: 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.f90:1586:12: 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.f90:1586:21: 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.f90:1589:12: 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.f90:1588:12: 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.f90:1584:23: 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.f90:1592:27: 1592 | real*8 dampjl,damp2jl,valijklff | 1~~~~~~~~ Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1584:29: 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.f90:1584:35: 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.f90:1588:26: 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.f90:1588:31: 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.f90:1443:12: 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.f90:1443:44: 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.f90:1447:18: 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.f90:1444:18: 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.f90:1444:26: 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.f90:1444:46: 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.f90:1444:12: 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.f90:1448:33: 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.f90:1444:15: 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.f90:1443:15: 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.f90:1445:30: 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.f90:1446:12: 1446 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~ Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1450:25: 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.f90:1444:40: 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.f90:1444:34: 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.f90:1445:49: 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.f90:1447:12: 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.f90:1447:26: 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.f90:1447:31: 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.f90:1380:44: 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.f90:1384:19: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~~ Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:47: 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.f90:1384:12: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~ Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1383:40: 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.f90:1382:33: 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.f90:1382:26: 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.f90:1382:19: 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.f90:1382:12: 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.f90:1380:40: 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.f90:1381:36: 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.f90:1381:33: 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.f90:1380:37: 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.f90:1383:12: 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.f90:1382:44: 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.f90:1383:27: 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.f90:1383:18: 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.f90:1383:22: 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.f90:1383:36: 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.f90:1382:40: 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.f90:1383:32: 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.f90:1384:37: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1~ Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:12: 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.f90:1384:27: 1384 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~~~~ Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1381:42: 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.f90:1381:27: 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.f90:1381:21: 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.f90:1305:51: 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.f90:1320:44: 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.f90:1319:17: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~ Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:29: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~~ Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:44: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~~ Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1324:19: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~~ Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:47: 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.f90:1319:22: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~ Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1319:37: 1319 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk | 1~~~~~ Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1324:12: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~ Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1323:40: 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.f90:1322:33: 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.f90:1322:26: 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.f90:1322:19: 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.f90:1322:12: 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.f90:1320:40: 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.f90:1321:36: 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.f90:1321:33: 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.f90:1320:37: 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.f90:1323:12: 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.f90:1322:44: 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.f90:1323:27: 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.f90:1323:18: 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.f90:1323:22: 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.f90:1323:36: 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.f90:1322:40: 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.f90:1323:32: 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.f90:1324:37: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1~ Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1318:12: 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.f90:1318:21: 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.f90:1321:12: 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.f90:1324:27: 1324 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~~~~ Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1321:42: 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.f90:1321:27: 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.f90:1321:21: 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.f90:1235:44: 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.f90:1239:19: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~~ Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:47: 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.f90:1239:12: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~ Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1238:40: 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.f90:1237:33: 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.f90:1237:26: 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.f90:1237:19: 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.f90:1237:12: 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.f90:1235:40: 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.f90:1236:36: 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.f90:1236:33: 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.f90:1235:37: 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.f90:1238:12: 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.f90:1237:44: 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.f90:1238:27: 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.f90:1238:18: 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.f90:1238:22: 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.f90:1238:36: 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.f90:1237:40: 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.f90:1238:32: 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.f90:1239:37: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1~ Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:12: 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.f90:1239:27: 1239 | real*8 dampjl,damp2jl,valijklff,rn | 1~~~~~~~~ Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1236:42: 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.f90:1236:27: 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.f90:1236:21: 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.f90:1168:16: 1168 | real(wp) :: cn_thr | 1~~~~~ Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1173:16: 1173 | integer :: jA,jH | 1~ Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1173:19: 1173 | integer :: jA,jH | 1~ Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1171:16: 1171 | integer :: lin,linAH | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1171:20: 1171 | integer :: lin,linAH | 1~~~~ Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1053:26: 1053 | real(wp) :: rbh(3),r2 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:1053:19: 1053 | real(wp) :: rbh(3),r2 | 1~~~~~ Warning: Unused variable ‘rbh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:954:56: 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.f90:954:79: 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.f90:976:21: 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.f90:976:27: 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.f90:976:33: 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.f90:184:43: 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.f90:182:31: 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.f90:180:12: 180 | logical ex, require_update | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:178:12: 178 | integer hbA,hbB,nbk,nbnbk | 1~~ Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:178:16: 178 | integer hbA,hbB,nbk,nbnbk | 1~~ Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:175:71: 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.f90:179:12: 179 | integer lin | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:186:12: 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.f90:185:31: 185 | real*8 gammij,eesinf,etmp,phi,valijklff | 1~~ Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:182:19: 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.f90:147:28: 147 | real(wp),allocatable :: rec_tVec(:,:) | 1~~~~~~~~~~~~ Warning: Unused variable ‘rec_tvec’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:183:39: 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.f90:182:49: 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.f90:184:51: 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.f90:182:53: 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.f90:185:35: 185 | real*8 gammij,eesinf,etmp,phi,valijklff | 1~~~~~~~~ Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_eg.f90:175:60: 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.f90:1365:1: 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.f90:1619:1: 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.f90:3584:1: 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.f90:175:66: note: ‘atnb’ was declared here 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^~~~ [224/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:47:36: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1~~~~~~ Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:47:31: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1~~~ Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:47:44: 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1~~~~~~ Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:36: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1~~~~~~ Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:31: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1~~~ Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:37:44: 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1~~~~~~ Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:36: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1~~~~~~ Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:31: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1~~~ Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] ../src/gfn_paramset.f90:28:44: 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) | 1~~~~~~ Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] [225/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [226/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [227/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [228/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [229/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/restart.f90:203:30: 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:182:25: 182 | subroutine writeRestart(env,wfx,fname,gfn_method) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/restart.f90:107:15: 107 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/restart.f90:33:40: 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.f90:47:15: 47 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [230/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:27:23: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1~~~ Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:38: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1~~~ Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:43: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1~~~ Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:28: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1~~~ Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:48: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1~~~ Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] ../src/rmrottr.f90:27:33: 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1~~~ Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] [231/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/rmsd.f90:64:29: 64 | character*80 atmp1,atmp2,atmp | 1~~~ Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/rmsd.f90:68:14: 68 | integer n,idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [232/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/scanparam.f90:121:34: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [233/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/setparam.f90:210:23: 210 | integer,private :: idum | 1~~~ Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] [234/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/freq/io.f90:81:27: 81 | character(len=5) :: adum | 1~~~ Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] [235/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1817:16: 1817 | real(wp) :: es,expterm,erfterm | 1~ Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1790:30: 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES | 1~~~~~~~~~~~~~~~ Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1818:16: 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.f90:1816:16: 1816 | real(wp) :: lambda | 1~~~~~ Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1819:16: 1819 | real(wp) :: rcovij,rr | 1~~~~~ Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1819:23: 1819 | real(wp) :: rcovij,rr | 1~ Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1832:28: 1832 | real(wp),allocatable :: temp(:) | 1~~~~~~ Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1815:25: 1815 | real(wp) :: arg,arg2,tmp,dtmp | 1~~ Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1589:16: 1589 | real(wp) :: rij(3),rij1,brij(3,2) | 1~~~~~ Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1590:16: 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) | 1~~~~~ Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1591:16: 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) | 1~~~~~ Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1325:16: 1325 | real(wp) :: beta,tij,tau | 1~~~ Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1194:16: 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) | 1~~~ Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:1193:30: 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 | 1~~~~~ Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:979:16: 979 | real(wp) :: alpha | 1~~~~ Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:593:16: 593 | real(wp) :: beta,tij,tau | 1~~~ Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:587:18: 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.f90:587:23: 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.f90:587:28: 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.f90:587:33: 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.f90:469:28: 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij | 1~~ Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:470:28: 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk | 1~~ Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:471:28: 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl | 1~~ Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:473:16: 473 | real(wp) :: beta,tij,tau | 1~~~ Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:472:30: 472 | real(wp) :: cosfi2,cosfi3,cosfi4 | 1~~~~~ Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:264:16: 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.f90:2133:14: 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.f90:2133:24: 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.f90:2134:20: 2134 | & vdw(3,3), dr(3) | 1~~~~ Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2135:15: 2135 | integer kxyz, lxyz | 1~~~ Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] ../src/model_hessian.f90:2135:21: 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.f90:464:33: note: ‘kl’ was declared here 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^~ [236/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/solv/cpx.F90:77:78: 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.F90:77:49: 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.F90:86:42: 86 | type(error_type), allocatable :: error | 1~~~~ Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] ../src/solv/cpx.F90:77:68: 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.F90:77:60: 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.F90:77:41: 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.F90:77:88: 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.F90:62:42: 62 | type(error_type), allocatable :: error | 1~~~~ Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] ../src/solv/cpx.F90:55:39: 55 | subroutine setup_cpcmx(self, env, solvent) | 1~~~~~~ Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] [237/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:38:38: 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.f90:62:15: 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.f90:63:28: 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.f90:64:49: 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] [238/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [239/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/lidep.f90:520:47: 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.f90:520:24: 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.f90:536:37: 536 | integer, allocatable :: iwork(:),ifail(:) | 1~~~~~~~ Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] ../src/lidep.f90:520:41: 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.f90:534:44: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1~ Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/lidep.f90:536:28: 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.f90:534:30: 534 | integer :: i,j,info,lwork,liwork,nfound,iu | 1~~~~~ Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:534:37: 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.f90:473:46: 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.f90:473:23: 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.f90:491:28: 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.f90:489:37: 489 | integer, allocatable :: iwork(:),ifail(:) | 1~~~~~~~ Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] ../src/lidep.f90:473:40: 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.f90:487:44: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1~ Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] ../src/lidep.f90:489:28: 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.f90:487:30: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1~~~~~ Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/lidep.f90:487:37: 487 | integer :: i,j,info,lwork,liwork,nfound,iu | 1~~~~~ Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/lidep.f90:491:38: 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.f90:423:29: 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) | 1~~ Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] ../src/lidep.f90:364:21: 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.f90:177:29: 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1~~~~~ Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] ../src/lidep.f90:177:36: 177 | real(wp),allocatable :: P(:,:),P2(:,:) | 1~~~~~~ Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] ../src/lidep.f90:124:16: 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] [240/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:39:15: 39 | integer :: auxi | 1~~~ Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] [241/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/printout.f90:74:16: 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.f90:59:49: 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) | 1~~ Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] ../src/printout.f90:38:39: 38 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [242/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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:258:44: 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:257:44: 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:257:47: 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:257:39: 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:257:50: 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:257:53: 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:196:43: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/esp.f:196:35: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/esp.f:196:39: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] ../src/esp.f:180:36: 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:195:44: 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:195:47: 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:195:39: 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:195:50: 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:195:53: 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:196:31: 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/esp.f:197:23: 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1~~ Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] [243/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/qpot.f90:202:47: 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.f90:200:12: 200 | logical da | 1~ Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:24: 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.f90:201:25: 201 | integer iat,i,j,k,nn,ni | 1~ Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] ../src/qpot.f90:201:22: 201 | integer iat,i,j,k,nn,ni | 1~ Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/qpot.f90:202:44: 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.f90:202:32: 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.f90:202:29: 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.f90:28:24: 28 | character(80) fname,a80 | 1~~ Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] ../src/qpot.f90:26:24: 26 | integer i,j,k,nread,at(natoms) | 1~~~~~~~~~ Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/qpot.f90:29:12: 29 | logical ex | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/qpot.f90:28:18: 28 | character(80) fname,a80 | 1~~~~ Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/qpot.f90:18:27: 18 | subroutine qpotini(natoms,iat,xyz) | 1~~ Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] ../src/qpot.f90:26:18: 26 | integer i,j,k,nread,at(natoms) | 1~~~~ Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/qpot.f90:27:13: 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.f90:88:28: 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1~~ Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] [244/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/readin.f90:337:30: 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.f90:350:26: 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] [245/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/io/reader/orca.f90:50:36: 50 | integer :: error, ndim, ii, jj, jbatch, iline | 1~~~~~ Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] ../src/io/reader/orca.f90:38:45: 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [246/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [247/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [248/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [249/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [250/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/ptb/calculator.F90:185:43: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:186:12: 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.F90:186:20: 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.F90:186:37: 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.F90:185:38: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:185:48: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~~~~ Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:185:60: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:186:30: 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.F90:110:50: 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1~~~~~~~ Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] ../src/ptb/calculator.F90:124:18: 124 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:125:18: 125 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:122:40: 122 | character(len=:), allocatable :: filename | 1~~~~~~~ Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:123:18: 123 | integer :: ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/ptb/calculator.F90:110:37: 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1~~~~ Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] [251/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/main/json.F90:591:25: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1~~~ Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:39: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1~~~~~~ Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:8: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1~~~~ Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:15: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:31: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1~~~~~ Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:591:20: 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1~~ Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:72:15: 72 | (ijson, mol, wfx, xbas, sccres, freqres) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:72:25: 72 | (ijson, mol, wfx, xbas, sccres, freqres) | 1~~~ Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] ../src/main/json.F90:140:4: 140 | subroutine write_json_ptb_footer(ijson) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] ../src/main/json.F90:187:4: 187 | subroutine write_json_bondorder(ijson, mol, wfn) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] ../src/main/json.F90:258:4: 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] [252/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:66:28: 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] [253/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] [254/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/metadynamic.f90:195:40: 195 | subroutine set_metadynamic(metavar,nat,at,xyz) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:113:38: 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:113:41: 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) | 1~~ Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:91:44: 91 | subroutine load_metadynamic(metavar,nat,at,xyz) | 1~~ Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] ../src/metadynamic.f90:21:36: 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.f90:126:37: note: ‘unit’ declared here 126 | integer :: ii, nn, mm, cc, stat, unit | ^~~~ [255/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/read_gfn_param.f90:30:35: 30 | (env, iunit,globpar,xtbData,initialize) | 1~~~~~~~~~ Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] [256/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1462:19: 1462 | real(wp) ntot,fracz | 1~~~~ Warning: Unused variable ‘fracz’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1450:50: 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.f90:1463:38: 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.f90:1463:34: 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.f90:1416:50: 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.f90:1427:42: 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.f90:1427:38: 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.f90:1397:16: 1397 | integer i,j,ii,jj,js,mmm(20) | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1355:22: 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.f90:1323:22: 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.f90:1274:22: 1274 | integer i,j,ii,jj,ij,is,js | 1~ Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1274:25: 1274 | integer i,j,ii,jj,ij,is,js | 1~ Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1274:28: 1274 | integer i,j,ii,jj,ij,is,js | 1~ Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:22: 1245 | integer i,j,ii,jj,ij,is,js | 1~ Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:25: 1245 | integer i,j,ii,jj,ij,is,js | 1~ Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1245:28: 1245 | integer i,j,ii,jj,ij,is,js | 1~ Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:1194:43: 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.f90:1159:30: 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.f90:970:30: 970 | integer :: ncycle,i,j,m,k,i1,i2 | 1~ Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:970:33: 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.f90:874:34: 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.f90:886:41: 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.f90:886:44: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1~~ Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:886:34: 886 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1~~~~~ Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:19: 889 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:22: 889 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:13: 889 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:889:16: 889 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:772:35: 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.f90:787:28: 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.f90:772:29: 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.f90:785:41: 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.f90:785:44: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1~~ Warning: Unused variable ‘nbf’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:785:34: 785 | integer i,j,info,lwork,liwork,nfound,iu,nbf | 1~~~~~ Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:19: 788 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:22: 788 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:13: 788 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:788:16: 788 | real(wp) w0,w1,t0,t1 | 1~ Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:729:26: 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | 1~~~~~ Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:704:20: 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.f90:655:27: 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.f90:668:16: 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.f90:368:20: 368 | real(wp) :: eh1,dum,tgb | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:16: 368 | real(wp) :: eh1,dum,tgb | 1~~ Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:18: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:366:16: 366 | integer :: ishell,jshell | 1~~~~~ Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:23: 365 | integer :: i,ii,j,jj,k,kk,l,m | 1~ Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:366:23: 366 | integer :: ishell,jshell | 1~~~~~ Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:365:28: 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.f90:241:22: 241 | & minpr,pr, & | 1~ Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:231:29: 231 | & q,dipm,qp,qq,qlmom,qsh,zsh, & | 1~~~~ Warning: Unused dummy argument ‘qlmom’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:367:16: 367 | real(wp) :: t8,t9 | 1~ Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:367:19: 367 | real(wp) :: t8,t9 | 1~ Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:368:24: 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.f90:229:20: 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.f90:151:57: 151 | H,S,dpint,qpint,vs,vd,vq,aoat2,ao2sh) | 1~~~~ Warning: Unused dummy argument ‘ao2sh’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:150:31: 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.f90:176:16: 176 | integer :: ishell,jshell | 1~~~~~ Warning: Unused variable ‘ishell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:176:23: 176 | integer :: ishell,jshell | 1~~~~~ Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:175:22: 175 | integer :: ii,jj,kk | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:150:39: 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.f90:177:24: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1~ Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:177:27: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1~ Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:177:30: 177 | real(wp) :: dum,eh1,t8,t9,tgb | 1~~ Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:111:28: 111 | & H0, S, shellShift, aoat2, ao2sh) | 1~~~~ Warning: Unused dummy argument ‘aoat2’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:110:32: 110 | subroutine buildIsotropicH1(n, at, ndim, nshell, nmat, matlist, H, & | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/scc_core.f90:129:16: 129 | real(wp) :: dum | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:16: 128 | integer :: ii,jj,kk | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:19: 128 | integer :: ii,jj,kk | 1~ Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:128:22: 128 | integer :: ii,jj,kk | 1~ Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:20: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1~ Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:23: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1~ Warning: Unused variable ‘t9’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:130:26: 130 | real(wp) :: eh1,t8,t9,tgb,h1 | 1~~ Warning: Unused variable ‘tgb’ declared at (1) [-Wunused-variable] ../src/scc_core.f90:729:6: 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^~~~~~~~~~~~~~~~~~~ Warning: ‘setespot’ defined but not used [-Wunused-function] [257/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_qm.f90:22:25: 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] [258/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/grad_core.f90:33:35: 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.f90:47:33: 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.f90:47:37: 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.f90:47:41: 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.f90:48:40: 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.f90:48:44: 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.f90:48:52: 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.f90:48:32: 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.f90:48:48: 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 | 1~~ Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] [259/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/hamiltonian.f90:612:48: 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.f90:616:50: 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.f90:616:24: 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.f90:613:13: 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.f90:613:16: 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.f90:617:37: 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.f90:617:40: 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.f90:617:34: 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.f90:617:43: 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.f90:617:28: 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.f90:617:46: 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.f90:617:49: 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.f90:617:31: 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.f90:566:14: 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & | 1~~ Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:566:19: 566 | & nat, nao, nbf, at, xyz, caoshell, saoshell, nprim, primcount, & | 1~~ Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] ../src/xtb/hamiltonian.f90:614:45: 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.f90:615:46: 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.f90:616:37: 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.f90:612:17: 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.f90:612:20: 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.f90:615:32: 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.f90:615:39: 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.f90:614:18: 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.f90:614:27: 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.f90:614:36: 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.f90:615:23: 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.f90:611:55: 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.f90:611:50: 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.f90:611:45: 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.f90:612:13: 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.f90:616:14: 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.f90:611:28: 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.f90:611:33: 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.f90:611:39: 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.f90:612:26: 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.f90:612:29: 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.f90:612:32: 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.f90:612:35: 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.f90:611:13: 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.f90:611:18: 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.f90:611:23: 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.f90:612:23: 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.f90:412:48: 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.f90:416:50: 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.f90:416:24: 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.f90:413:13: 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.f90:413:16: 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.f90:417:52: 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.f90:417:37: 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.f90:417:40: 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.f90:417:34: 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.f90:417:43: 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.f90:417:28: 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.f90:417:46: 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.f90:417:49: 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.f90:417:31: 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.f90:368:73: 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.f90:368:78: 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.f90:414:45: 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.f90:415:46: 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.f90:416:37: 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.f90:412:17: 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.f90:412:20: 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.f90:415:32: 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.f90:415:39: 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.f90:414:18: 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.f90:414:27: 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.f90:414:36: 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.f90:415:23: 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.f90:411:55: 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.f90:411:50: 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.f90:411:45: 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.f90:412:13: 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.f90:416:14: 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.f90:411:28: 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.f90:411:33: 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.f90:411:39: 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.f90:412:26: 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.f90:412:29: 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.f90:412:32: 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.f90:412:35: 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.f90:411:13: 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.f90:411:18: 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.f90:411:23: 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.f90:412:23: 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.f90:187:48: 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.f90:187:51: 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.f90:190:13: 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.f90:186:13: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:16: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:19: 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.f90:189:26: 189 | real(wp) ra(3),rb(3),f1,f2,point(3) | 1~ Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:189:29: 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.f90:184:37: 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.f90:184:40: 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.f90:184:34: 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.f90:184:43: 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.f90:184:28: 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.f90:184:46: 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.f90:184:49: 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.f90:184:31: 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.f90:146:48: 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.f90:190:21: 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.f90:187:17: 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.f90:187:20: 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.f90:186:32: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~ Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:27: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:186:22: 186 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:13: 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.f90:185:33: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:38: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~~ Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:26: 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.f90:187:29: 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.f90:187:32: 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.f90:187:35: 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.f90:187:38: 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.f90:185:23: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:185:28: 185 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian.f90:187:23: 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.f90:614:13: note: ‘stmp’ was declared here 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^~~~ [260/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:60:31: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1~~ Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:27: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1~~ Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:113:26: 113 | character(len=255) atmp | 1~~~ Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:23: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1~~ Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:85:42: 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.f90:57:31: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1~~~~~~ Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:72:36: 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.f90:85:39: 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.f90:60:35: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1~~ Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:15: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1~~ Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:60:19: 60 | integer hbA,hbH,Bat,atB,Aat,Hat | 1~~ Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:85:15: 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.f90:63:26: 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.f90:55:74: 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.f90:55:68: 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.f90:57:24: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1~ Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:57:18: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1~~~~ Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:57:27: 57 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1~~ Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:46: 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.f90:55:50: 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.f90:71:22: 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.f90:78:20: 78 | real(wp) fkl,qreps,fbsmall,bohr | 1~~~~ Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:55:38: 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.f90:84:54: 84 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success | 1~~~~~~ Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] ../src/gfnff/gfnff_ini.f90:77:16: 77 | real(wp) xx(20) | 1~~~~~ Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] [261/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/gfnff_setup.f90:52:25: 52 | logical :: ex | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [262/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:815:61: 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.f90:815:48: 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.f90:819:50: 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.f90:819:24: 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.f90:816:13: 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.f90:816:16: 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.f90:820:52: 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.f90:820:37: 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.f90:820:40: 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.f90:820:34: 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.f90:820:43: 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.f90:820:28: 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.f90:820:46: 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.f90:820:49: 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.f90:820:31: 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.f90:771:77: 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.f90:771:82: 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.f90:817:45: 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.f90:818:46: 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.f90:819:37: 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.f90:815:17: 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.f90:815:20: 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.f90:818:32: 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.f90:818:39: 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.f90:817:18: 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.f90:817:27: 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.f90:817:36: 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.f90:818:23: 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.f90:814:55: 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.f90:814:50: 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.f90:814:45: 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.f90:815:13: 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.f90:819:14: 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.f90:814:28: 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.f90:814:33: 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.f90:814:39: 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.f90:815:26: 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.f90:815:29: 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.f90:815:32: 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.f90:815:35: 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.f90:816:19: 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.f90:814:13: 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.f90:814:18: 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.f90:814:23: 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.f90:815:23: 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.f90:238:24: 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.f90:241:13: 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.f90:242:60: 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.f90:199:57: 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.f90:199:52: 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.f90:241:21: 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.f90:238:13: 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.f90:90:48: 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.f90:103:28: 103 | real(wp) :: rab2,rab(3),est,gm | 1~~ Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:101:17: 101 | real(wp) :: gama,kab | 1~~~ Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:32: 103 | real(wp) :: rab2,rab(3),est,gm | 1~ Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:101:22: 101 | real(wp) :: gama,kab | 1~~ Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:21: 103 | real(wp) :: rab2,rab(3),est,gm | 1~~~~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:103:16: 103 | real(wp) :: rab2,rab(3),est,gm | 1~~~ Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] ../src/xtb/hamiltonian_gpu.f90:1065:1: 1065 | subroutine dtrf_gpu(s,li,lj) | ^~~~~~~~~~~~~~~~~~~ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [263/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:163:13: 163 | real(wp) vel(3) | 1~~~~~ Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:161:13: 161 | real(wp) virsh(3),tstep | 1~~~~~~~ Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] ../src/shake_module.f90:50:15: 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.f90:53:27: note: ‘jmin’ was declared here 53 | integer :: iat,jat,i,j,jmin | ^~~~ [264/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/shiftlp.f90:19:22: 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.f90:25:45: 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.f90:25:51: 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.f90:25:57: note: ‘zsave’ was declared here 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^~~~~ [265/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/single.f90:43:48: 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.f90:43:15: 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.f90:43:42: 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.f90:43:18: 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.f90:48:21: 48 | type(tb_pcem) :: pcem | 1~~~ Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] [266/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [267/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:40:16: 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.f90:42:33: 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.f90:42:36: 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.f90:41:75: 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.f90:42:46: 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.f90:41:80: 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.f90:42:60: 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.f90:42:39: 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.f90:42:54: 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.f90:42:49: 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.f90:407:1: 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.f90:450:1: 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] [268/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [269/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/spline3.f90:151:24: 151 | integer ( kind = 4 ) info | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] [270/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/splitparam.f90:94:24: 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] [271/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/docking/param.f90:1016:40: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 | 1~ Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/docking/param.f90:997:18: 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.f90:971:33: 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.f90:899:26: 899 | & lmo1, lmo2, rlmo1, rlmo2) | 1~~~ Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] ../src/docking/param.f90:899:32: 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.f90:327:58: 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.f90:327:62: 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] [272/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/peeq_module.f90:1516:26: 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.f90:1520:50: 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.f90:1520:24: 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.f90:1519:13: 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.f90:1517:13: 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.f90:1517:16: 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.f90:1521:52: 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.f90:1522:69: 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.f90:1522:26: 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.f90:1521:37: 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.f90:1521:40: 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.f90:1521:34: 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.f90:1521:43: 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.f90:1521:55: 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.f90:1521:28: 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.f90:1521:46: 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.f90:1521:49: 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.f90:1521:31: 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.f90:1475:19: 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.f90:1518:45: 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.f90:1519:46: 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.f90:1520:37: 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.f90:1519:18: 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.f90:1515:17: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:20: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1519:32: 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.f90:1519:39: 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.f90:1518:18: 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.f90:1518:27: 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.f90:1518:36: 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.f90:1519:23: 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.f90:1514:55: 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.f90:1514:50: 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.f90:1514:45: 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.f90:1515:13: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~~ Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1520:14: 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.f90:1514:28: 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.f90:1514:33: 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.f90:1514:39: 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.f90:1515:26: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:29: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:32: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1515:35: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1516:13: 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.f90:1514:13: 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.f90:1514:18: 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.f90:1514:23: 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.f90:1515:23: 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:16: 1535 | integer :: tx,ty,tz | 1~ Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:19: 1535 | integer :: tx,ty,tz | 1~ Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1535:22: 1535 | integer :: tx,ty,tz | 1~ Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:26: 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.f90:1286:50: 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.f90:1286:24: 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.f90:1285:13: 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.f90:1283:13: 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.f90:1283:16: 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.f90:1287:52: 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.f90:1288:69: 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.f90:1287:37: 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.f90:1287:40: 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.f90:1287:34: 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.f90:1287:43: 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.f90:1287:55: 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.f90:1287:28: 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.f90:1287:46: 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.f90:1287:49: 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.f90:1287:31: 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.f90:1240:19: 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.f90:1284:45: 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.f90:1285:46: 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.f90:1286:37: 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.f90:1285:18: 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.f90:1281:17: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:20: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1285:32: 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.f90:1285:39: 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.f90:1284:18: 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.f90:1284:27: 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.f90:1284:36: 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.f90:1285:23: 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.f90:1280:55: 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.f90:1280:50: 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.f90:1280:45: 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.f90:1281:13: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~~ Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1286:14: 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.f90:1280:28: 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.f90:1280:33: 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.f90:1280:39: 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.f90:1281:26: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:29: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:32: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1281:35: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1282:13: 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.f90:1280:13: 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.f90:1280:18: 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.f90:1280:23: 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.f90:1281:23: 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 | 1~ Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:46: 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.f90:1086:37: 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.f90:1086:13: 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.f90:1075:13: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:16: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:19: 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.f90:1084:26: 1084 | real(wp) ri(3),rj(3),f1,f2 | 1~ Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1084:29: 1084 | real(wp) ri(3),rj(3),f1,f2 | 1~ Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1092:12: 1092 | integer kat | 1~~ Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1073:37: 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.f90:1073:40: 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.f90:1073:34: 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.f90:1073:43: 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.f90:1073:28: 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.f90:1073:46: 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.f90:1073:49: 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.f90:1073:31: 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.f90:1043:69: 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.f90:1086:47: 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.f90:1086:21: 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.f90:1076:17: 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.f90:1076:20: 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.f90:1075:32: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~ Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:27: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1075:22: 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:13: 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.f90:1087:13: 1087 | real(wp) sstmp(6,6) !TESTST | 1~~~~~~~~~ Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:33: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:38: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~~ Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:26: 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.f90:1076:29: 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.f90:1076:32: 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.f90:1076:35: 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.f90:1074:13: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:18: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:23: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1074:28: 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:1076:23: 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.f90:884:46: 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.f90:894:37: 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.f90:894:13: 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.f90:883:13: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:16: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~ Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:19: 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.f90:892:31: 892 | real(wp) ri(3),rj(3),t(3),f1,f2 | 1~ Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:892:34: 892 | real(wp) ri(3),rj(3),t(3),f1,f2 | 1~ Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:881:37: 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.f90:881:40: 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.f90:881:34: 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.f90:881:43: 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.f90:881:28: 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.f90:881:46: 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.f90:881:49: 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.f90:881:31: 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.f90:849:69: 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.f90:894:47: 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.f90:894:21: 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.f90:884:17: 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.f90:884:20: 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.f90:883:32: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~ Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:27: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:883:22: 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj | 1~~~ Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:13: 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.f90:895:13: 895 | real(wp) sstmp(6,6) !TESTST | 1~~~~~~~~~ Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:33: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:38: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~~ Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:26: 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.f90:884:29: 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.f90:884:32: 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.f90:884:35: 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.f90:882:13: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:18: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:23: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:882:28: 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 | 1~~~ Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:884:23: 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.f90:740:16: 740 | real(wp) :: r2,r,dr,rab | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:733:21: 733 | integer :: i,j,k,wsAt | 1~~~ Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:664:22: 664 | real(wp) :: ri(3),dr(3) | 1~~~~ Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:663:15: 663 | integer :: iat,jat,ati,atj | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:663:19: 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.f90:662:21: 662 | integer :: i,j,k,lin | 1~~ Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:664:16: 664 | real(wp) :: ri(3),dr(3) | 1~~~~ Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:26: 674 | integer :: latrep(3),tx,ty,tz,itr | 1~ Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:29: 674 | integer :: latrep(3),tx,ty,tz,itr | 1~ Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:674:32: 674 | integer :: latrep(3),tx,ty,tz,itr | 1~ Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:41: 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.f90:198:49: 198 | real(wp),allocatable,dimension(:) :: aux | 1~~ Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:165:16: 165 | real(wp) :: den2 | 1~~~ Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:166:16: 166 | real(wp) :: den4 | 1~~~ Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:160:48: 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn | 1~~~ Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:138:16: 138 | real(wp) :: dum | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:195:49: 195 | real(wp),allocatable,dimension(:) :: ev_s | 1~~~ Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:140:15: 140 | logical :: ex | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:158:48: 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 | 1~~~~ Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:48:55: 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.f90:161:48: 161 | real(wp), dimension(2) :: hbpi | 1~~~ Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:162:48: 162 | real(wp), dimension(2) :: hbpj | 1~~~ Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:171:16: 171 | integer :: ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:131:15: 131 | integer :: il,jl | 1~ Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:196:49: 196 | integer :: info | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:18: 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.f90:131:18: 131 | integer :: il,jl | 1~ Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:167:16: 167 | real(wp) :: ken2 | 1~~~ Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:168:16: 168 | real(wp) :: ken4 | 1~~~ Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:130:45: 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.f90:159:48: 159 | real(wp) , allocatable, dimension(:) :: lcn | 1~~ Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:197:49: 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.f90:170:16: 170 | integer :: nh | 1~ Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:169:16: 169 | integer :: nhb | 1~~ Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:157:48: 157 | real(wp) , allocatable, dimension(:) :: rab0 | 1~~~ Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:121:15: 121 | integer :: rep_cn(3) | 1~~~~~~~~ Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:194:49: 194 | real(wp),allocatable,dimension(:,:) :: Stmp | 1~~~ Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] ../src/peeq_module.f90:199:16: 199 | real(wp) :: test(1) | 1~~~~~~ Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] [273/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:337:32: 337 | subroutine axis3(mode,numat,nat,coord,coordout,eig) | 1~~ Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:238:28: 238 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) | 1~~ Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/axis_trafo.f90:152:25: 152 | real(wp) :: xsum,eps,ams | 1~~ Warning: Unused variable ‘ams’ declared at (1) [-Wunused-variable] ../src/axis_trafo.f90:152:21: 152 | real(wp) :: xsum,eps,ams | 1~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../src/axis_trafo.f90:152:16: 152 | real(wp) :: xsum,eps,ams | 1~~~ Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/axis_trafo.f90:21:25: 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 1~~ Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] [274/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:132:16: 132 | integer :: iat,jat | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:133:16: 133 | integer :: imax,imin | 1~~~ Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:133:21: 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.f90:132:20: 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.f90:149:16: 149 | real(wp) :: moments(3) | 1~~~~~~~~~ Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:323:15: 323 | integer :: imax,imin | 1~~~ Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:323:20: 323 | integer :: imax,imin | 1~~~ Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:462:28: 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.f90:290:15: 290 | integer :: imax,imin | 1~~~ Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:290:20: 290 | integer :: imax,imin | 1~~~ Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/main/geometry.f90:419:26: 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [275/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/geosum.f90:34:20: 34 | integer nm,ij,m,iat,jat, nsel | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:15: 34 | integer nm,ij,m,iat,jat, nsel | 1~ Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] ../src/geosum.f90:33:25: 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1~~~ Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] ../src/geosum.f90:35:25: 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.f90:34:24: 34 | integer nm,ij,m,iat,jat, nsel | 1~~ Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] ../src/geosum.f90:33:31: 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1~~~ Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] ../src/geosum.f90:34:12: 34 | integer nm,ij,m,iat,jat, nsel | 1~ Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:18: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1~~ Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:22: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1~~ Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] ../src/geosum.f90:31:26: 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1~~ Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] [276/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/intmodes.f90:897:25: 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.f90:275:32: 275 | integer :: i,j,k,m,nm,ntot,mm | 1~ Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:264:28: 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& | 1~~~~~ Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:264:38: 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.f90:106:20: 106 | subroutine bzmat(n,at,xyzin,bmat) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/intmodes.f90:117:22: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1~ Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:117:28: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1~ Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:117:25: 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:37:26: 37 | integer k,j,kl,l,lend,n36 | 1~~ Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/intmodes.f90:36:13: 36 | real(wp) norm | 1~~~ Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] [277/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/constr.f90:174:12: 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.f90:174:57: 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.f90:173:63: 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.f90:495:39: 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1~~~ Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/constr.f90:495:44: 495 | & sinphi,cosphi,onenner,thab,thbc,& | 1~~~ Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:500:51: 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1~ Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] ../src/constr.f90:820:13: 820 | & rab,rbc,thab,thbc,valijk,& | 1~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/constr.f90:820:17: 820 | & rab,rbc,thab,thbc,valijk,& | 1~~ Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:821:29: 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& | 1~~ Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:25: 87 | real(wp) phi,valijkl,a1,a2 | 1~ Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:28: 87 | real(wp) phi,valijkl,a1,a2 | 1~ Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] ../src/constr.f90:87:17: 87 | real(wp) phi,valijkl,a1,a2 | 1~~~~~~ Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] ../src/constr.f90:575:39: 575 | & sinphi,cosphi,onenner,thab,thbc,& | 1~~~ Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] ../src/constr.f90:575:44: 575 | & sinphi,cosphi,onenner,thab,thbc,& | 1~~~ Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] ../src/constr.f90:580:51: 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1~ Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] ../src/constr.f90:1000:24: 1000 | & vecnorm,rkjn,rljn,rnn,rvn | 1~~~ Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/constr.f90:1000:29: 1000 | & vecnorm,rkjn,rljn,rnn,rvn | 1~~~ Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] ../src/constr.f90:1032:24: 1032 | & vecnorm,rkjn,rljn,rnn,rvn | 1~~~ Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] ../src/constr.f90:1032:29: 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.f90:1184:13: 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.f90:1184:23: 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.f90:1184:18: note: ‘d2jk’ was declared here 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^~~~ [278/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.F90:548:9: 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.F90:82:22: 82 | type(TRestart) :: chk | 1~~ Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] ../src/hessian.F90:86:35: 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) | 1~~~~~~~~ Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:44: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:39: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1~~~ Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] ../src/hessian.F90:85:16: 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.F90:73:16: 73 | real(wp) :: ebias | 1~~~~ Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] ../src/hessian.F90:72:16: 72 | real(wp) :: eel | 1~~ Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] ../src/hessian.F90:120:15: 120 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:14: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1~ Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:33:25: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1~~~ Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:118:15: 118 | logical :: ex,rd | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/hessian.F90:121:42: 121 | character(len=:),allocatable :: hname,fname | 1~~~~ Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:30: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1~ Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:85:56: 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.F90:85:52: 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.F90:119:15: 119 | integer :: ich ! file handle | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/hessian.F90:89:27: 89 | integer :: nread,kend,lowmode | 1~~~~~~ Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] ../src/hessian.F90:33:17: 33 | & egap,et,maxiter,etot,gr,sr,res) | 1~~~~~~ Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] ../src/hessian.F90:95:16: 95 | !$ integer :: nproc | 1~~~~ Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] ../src/hessian.F90:89:16: 89 | integer :: nread,kend,lowmode | 1~~~~ Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/hessian.F90:88:58: 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.F90:84:16: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1~~~~~ Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/hessian.F90:88:61: 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.F90:83:30: 83 | type(scc_results) :: sccr,sccl | 1~~~ Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] ../src/hessian.F90:87:25: 87 | real(wp) :: trpol(3),sl(3,3) | 1~~~~~~ Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] ../src/hessian.F90:86:16: 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) | 1~~~ Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:36: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/hessian.F90:84:33: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/hessian.F90:116:23: 116 | type(TMolecule) :: tmol | 1~~~ Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] ../src/hessian.F90:87:16: 87 | real(wp) :: trpol(3),sl(3,3) | 1~~~~~~~ Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] ../src/hessian.F90:85:25: 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.F90:85:28: 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.F90:84:28: 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1~~~ Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] [279/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:897:11: 897 | real x,ranf | 1~~~ Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:862:28: 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.f90:858:11: 858 | real x,ranf | 1~~~ Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:835:36: 835 | character(len=:),allocatable :: fname | 1~~~~ Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:787:22: 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.f90:180:34: 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.f90:180:28: 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.f90:177:42: 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.f90:177:38: 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.f90:180:44: 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.f90:178:16: 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:175:21: 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1~~~ Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:182:16: 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:202:15: 202 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:200:36: 200 | character(len=:),allocatable :: fname | 1~~~~ Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:27: 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.f90:184:55: 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.f90:184:21: 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.f90:184:33: 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.f90:184:30: 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.f90:184:24: 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.f90:184:36: 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.f90:182:56: 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:184:39: 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.f90:175:16: 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1~~~ Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:193:28: 193 | real(wp),allocatable :: tmpx(:,:) | 1~~~~~~~~ Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] ../src/dynamic.f90:180:40: 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.f90:178:32: 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.f90:196:28: 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.f90:196:28: note: ‘intgeo.offset’ was declared here 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^~~~~~~~~~~ [280/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:72:28: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1~ Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] ../src/local.f90:73:25: 73 | character(len=80) :: atmp | 1~~~ Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/local.f90:72:31: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1~ Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] ../src/local.f90:72:34: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1~ Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] ../src/local.f90:70:23: 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.f90:20:69: 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.f90:66:46: 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.f90:66:26: 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.f90:66:31: 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.f90:61:28: 61 | integer, allocatable :: ind(:) | 1~~~~~ Warning: Unused variable ‘ind’ declared at (1) [-Wunused-variable] ../src/local.f90:77:31: 77 | integer LWORK,IWORK,LIWORK,INFO | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] ../src/local.f90:65:44: 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.f90:65:48: 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.f90:66:36: 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.f90:66:41: 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.f90:77:18: 77 | integer LWORK,IWORK,LIWORK,INFO | 1~~~~ Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/local.f90:66:12: 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.f90:66:19: 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.f90:77:24: 77 | integer LWORK,IWORK,LIWORK,INFO | 1~~~~~ Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] ../src/local.f90:77:12: 77 | integer LWORK,IWORK,LIWORK,INFO | 1~~~~ Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] ../src/local.f90:68:40: 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.f90:45:28: 45 | real(wp),allocatable :: oc(:,:,:) | 1~~~~~~~~ Warning: Unused variable ‘oc’ declared at (1) [-Wunused-variable] ../src/local.f90:72:16: 72 | real(wp) :: praxis(3,3),aa,bb,cc | 1~~~~~~~~~~ Warning: Unused variable ‘praxis’ declared at (1) [-Wunused-variable] ../src/local.f90:48:28: 48 | real(wp),allocatable :: qua (:,:) | 1~~~~~~~~ Warning: Unused variable ‘qua’ declared at (1) [-Wunused-variable] ../src/local.f90:71:52: 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.f90:71:55: 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.f90:57:28: 57 | real(wp),allocatable :: rr(:) | 1~~~~ Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] ../src/local.f90:70:69: 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.f90:59:28: 59 | real(wp),allocatable :: xyztmp(:,:) | 1~~~~~~~~~~ Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] [281/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/pocketscan.f90:120:29: 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.f90:234:28: 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) | 1~~ Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] ../src/pocketscan.f90:32:16: 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] [282/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/sphereparam.f90:838:23: 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.f90:838:33: 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.f90:838:37: 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.f90:789:23: 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.f90:789:37: 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.f90:684:38: 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:650:39: 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.f90:616:39: 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.f90:559:46: 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.f90:503:46: 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.f90:450:45: 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.f90:417:36: 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.f90:381:37: 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.f90:345:37: 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.f90:161:27: 161 | subroutine getsphererad(n,at,xyz) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/sphereparam.f90:167:16: 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] [283/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/mopac.f90:361:34: 361 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:270:40: 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:297:17: 297 | integer :: i,ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:301:15: 301 | logical :: inmol | 1~~~~ Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:298:15: 298 | integer :: mode_sp_run = 1 | 1~~~~~~~~~~ Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/mopac.f90:270:57: 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/mopac.f90:202:24: 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] [284/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/scf_module.F90:65:26: 65 | integer, parameter :: metal(1:86) = [& | 1~~~~~~~~~~ Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] ../src/scf_module.F90:185:33: 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.F90:205:26: 205 | character(len=128) :: atmp,ftmp | 1~~~ Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:167:28: 167 | real(wp),allocatable :: aw(:,:) | 1~~~~~~ Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:168:28: 168 | real(wp),allocatable :: c6ab(:,:) | 1~~~~~~~~ Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:122:20: 122 | type(TCosmo) :: cosmo | 1~~~~ Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:39: 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.F90:188:34: 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.F90:185:42: 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.F90:185:45: 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.F90:185:48: 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.F90:186:16: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~~ Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:20: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~~ Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:183:45: 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix | 1~~~ Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:21: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1~~ Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:46: 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.F90:184:29: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1~~~ Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:192:16: 192 | real(wp) :: esave,eel | 1~~~~ Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:15: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:41: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1~~ Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:52: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~ Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:205:31: 205 | character(len=128) :: atmp,ftmp | 1~~~ Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:27: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1~~~~~~~ Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:22: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1~ Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:25: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1~ Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:75:46: 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.F90:191:33: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1~~~~~~ Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:50: 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.F90:188:16: 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.F90:185:29: 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.F90:186:36: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~~~ Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:41: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~~~ Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:183:39: 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix | 1~~~~ Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:54: 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.F90:202:18: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1~ Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:21: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1~ Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:32: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1~ Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:206:45: 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail | 1~~~~~ Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:44: 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.F90:203:18: 203 | integer :: is,js,gav | 1~ Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:22: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1~~~~~ Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:50: 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.F90:193:35: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1~~~~ Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:25: 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.F90:200:56: 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.F90:202:15: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1~ Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:44: 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.F90:200:60: 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.F90:200:63: 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.F90:166:16: 166 | real(wp) :: molc6,molc8,molpol | 1~~~~ Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:166:22: 166 | real(wp) :: molc6,molc8,molpol | 1~~~~ Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:35: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1~~~~ Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:24: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~~~~ Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:186:30: 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff | 1~~~~ Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:202:24: 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag | 1~ Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:201:29: 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 | 1~ Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:200:15: 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.F90:185:56: 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.F90:185:60: 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.F90:184:41: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1~ Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:25: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1~~ Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:59: 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.F90:188:57: 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.F90:189:38: 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.F90:185:26: 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.F90:169:28: 169 | real(wp),allocatable :: rvol(:) | 1~~~~~~ Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:128:28: 128 | real(wp),allocatable :: S12(:,:) | 1~~~~~~~ Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:185:16: 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.F90:185:19: 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.F90:193:21: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1~ Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:193:24: 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe | 1~ Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:188:61: 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.F90:188:53: 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.F90:189:58: 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.F90:191:16: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1~ Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:191:19: 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc | 1~ Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:16: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1~ Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:187:16: 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.F90:187:19: 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.F90:189:20: 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.F90:189:23: 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.F90:140:28: 140 | real(wp),allocatable :: Xcao(:,:) | 1~~~~~~~~ Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:190:19: 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 | 1~ Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:16: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1~~~ Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:184:38: 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 | 1~ Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/scf_module.F90:189:26: 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.F90:189:29: 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.F90:188:50: 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.F90:189:32: 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.F90:189:35: 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] [285/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/turbomole.f90:562:37: 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.f90:562:43: 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.f90:562:70: 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.f90:562:49: 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.f90:547:34: 547 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ 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.f90:212:23: 212 | character(len=255) atmp | 1~~~ Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:180:84: 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.f90:180:44: 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.f90:180:48: 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.f90:112:17: 112 | integer :: i,ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:116:15: 116 | logical :: inmol | 1~~~~ Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:113:15: 113 | integer :: mode_sp_run = 1 | 1~~~~~~~~~~ Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/turbomole.f90:85:57: 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.f90:467:25: note: ‘nl’ was declared here 467 | integer n, iunit, i, nl, j, nn | ^~ [286/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/gfnff/calculator.f90:345:34: 345 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:317:46: 317 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) | 1~~~~~~ Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:197:15: 197 | logical :: inmol | 1~~~~ Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/gfnff/calculator.f90:195:15: 195 | integer :: mode_sp_run = 1 | 1~~~~~~~~~~ Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/gfnff/calculator.f90:154:57: 154 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/gfnff/calculator.f90:105:22: 105 | logical :: exist, okbas | 1~~~~ Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] [287/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/driver.f90:271:21: 271 | subroutine checkExe(env,name,prog) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:255:34: 255 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:75:40: 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:115:15: 115 | integer :: mode_sp_run = 1 | 1~~~~~~~~~~ Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/driver.f90:75:57: 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/extern/driver.f90:59:38: 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 | ^ [288/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/extern/orca.f90:741:34: 741 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:670:37: 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.f90:694:36: 694 | character(len=:),allocatable :: line | 1~~~ Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:670:43: 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.f90:670:70: 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.f90:670:49: 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.f90:561:40: 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:600:17: 600 | integer :: i,ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:604:15: 604 | logical :: inmol | 1~~~~ Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:601:15: 601 | integer :: mode_sp_run = 1 | 1~~~~~~~~~~ Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:561:57: 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.f90:469:36: 469 | character(len=:),allocatable :: line | 1~~~ Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] ../src/extern/orca.f90:319:18: 319 | function get_mem(env,nThread) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/extern/orca.f90:275:29: 275 | integer :: i, nel, mult, etc | 1~~ Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] [289/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/iff_energy.f90:979:59: 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.f90:979:52: 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.f90:894:34: 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.f90:894:38: 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.f90:877:66: 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.f90:877:62: 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.f90:894:22: 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.f90:894:46: 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.f90:895:34: 895 | real(wp) :: R06, R08, dc6, t6, t8 | 1~ Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:895:38: 895 | real(wp) :: R06, R08, dc6, t6, t8 | 1~ Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:894:55: 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.f90:732:24: 732 | integer :: i, j, ati, atj | 1~~ Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:732:29: 732 | integer :: i, j, ati, atj | 1~~ Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:729:44: 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.f90:729:51: 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.f90:729:62: 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.f90:729:58: 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.f90:731:54: 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.f90:731:64: 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.f90:730:61: 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.f90:687:24: 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 | 1~ Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:611:19: 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.f90:611:24: 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.f90:611:66: 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.f90:612:19: 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd | 1~~ Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:612:24: 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd | 1~~ Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:428:55: 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.f90:449:19: 449 | real(wp) :: edr1, edr2, edr3 | 1~~~ Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:449:25: 449 | real(wp) :: edr1, edr2, edr3 | 1~~~ Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:449:31: 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.f90:427:29: 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.f90:427:34: 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.f90:447:34: 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner | 1~~~~ Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:428:62: 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.f90:385:18: 385 | logical :: echo | 1~~~ Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:387:35: 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.f90:387:31: 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.f90:386:18: 386 | logical :: lp | 1~ Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:86:19: 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.f90:35:41: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1~~~ Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:35:47: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1~~~ Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:75:25: 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.f90:86:31: 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.f90:86:23: 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.f90:78:19: 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.f90:75:28: 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.f90:86:27: 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.f90:78:30: 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.f90:35:31: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1~~ Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:35:36: 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& | 1~~ Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_energy.f90:75:63: 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.f90:75:70: 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.f90:75:48: 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.f90:75:44: 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.f90:86:71: 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.f90:86:48: 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.f90:73:58: 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.f90:86:42: 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.f90:93:31: 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.f90:95:31: 95 | logical :: linear, ATM, ijh, ijx | 1~~ Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:95:36: 95 | logical :: linear, ATM, ijh, ijx | 1~~ Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:93:35: 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.f90:95:18: 95 | logical :: linear, ATM, ijh, ijx | 1~~~~~ Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:93:49: 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.f90:80:67: 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.f90:96:27: 96 | character(len=4) :: pgroup | 1~~~~~ Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] ../src/iff/iff_energy.f90:76:46: 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.f90:76:51: 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.f90:75:19: 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.f90:76:19: 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.f90:75:22: 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.f90:77:65: 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.f90:77:71: 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.f90:86:65: 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.f90:75:53: 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.f90:76:38: 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.f90:76:42: 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.f90:77:53: 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.f90:76:56: 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.f90:86:54: 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.f90:86:38: 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.f90:86:61: 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.f90:890:31: 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.f90:83:31: 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.f90:83:31: 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.f90:83:31: note: ‘rab_solu_solv.dim[1].ubound’ was declared here 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^~~~~~~~~~~~~~~~~~ [290/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:420:15: 420 | real(wp) :: energy | 1~~~~~ Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:347:15: 347 | real(wp) :: energy | 1~~~~~ Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:355:26: 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.f90:355:15: 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.f90:46:25: 46 | type(TEnvironment) :: env2 | 1~~~ Warning: Unused variable ‘env2’ declared at (1) [-Wunused-variable] ../src/lbfgs_anc/driver.f90:52:40: 52 | type(TGFFCalculator), allocatable :: gfnff | 1~~~~ Warning: Unused variable ‘gfnff’ declared at (1) [-Wunused-variable] [291/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/xtb/calculator.f90:389:41: 389 | subroutine print_gfn2_results(iunit,res,verbose,lsolv) | 1~~~~~~ Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:370:41: 370 | subroutine print_gfn1_results(iunit,res,verbose,lsolv) | 1~~~~~~ Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:353:49: 353 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) | 1~~~~ Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:353:41: 353 | subroutine print_gfn0_results(iunit,res,verbose,lsolv) | 1~~~~~~ Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] ../src/xtb/calculator.f90:239:15: 239 | logical :: inmol | 1~~~~ Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] ../src/xtb/calculator.f90:237:15: 237 | integer :: mode_sp_run = 1 | 1~~~~~~~~~~ Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] [292/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/api/environment.f90:191:35: 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) & | ^ [293/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/api/molecule.f90:124:16: 124 | real(wp) :: latvecs(3, 3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] [294/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [295/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/constrain_param.f90:1569:16: 1569 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1567:16: 1567 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1568:16: 1568 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1570:16: 1570 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1523:39: 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.f90:1535:16: 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.f90:1523:42: 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.f90:1536:16: 1536 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1537:16: 1537 | integer :: list(nat),nlist | 1~~~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1537:26: 1537 | integer :: list(nat),nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1523:48: 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.f90:1426:16: 1426 | integer :: nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1408:49: 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.f90:1361:37: 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.f90:1377:16: 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.f90:1361:40: 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.f90:1378:16: 1378 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1379:16: 1379 | integer :: nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1361:46: 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.f90:1314:40: 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.f90:1330:16: 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.f90:1314:43: 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.f90:1331:16: 1331 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1332:16: 1332 | integer :: nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1314:49: 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.f90:1243:16: 1243 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1245:28: 1245 | integer, allocatable :: list(:) | 1~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1229:46: 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.f90:1151:38: 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.f90:1164:16: 1164 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1151:41: 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.f90:1165:16: 1165 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:1151:47: 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.f90:963:21: 963 | real(wp) :: ddum,darray(3),min_z,max_z | 1~~~~~~~~ Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:949:40: 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.f90:964:16: 964 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:860:16: 860 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:408:16: 408 | integer :: nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:293:16: 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.f90:291:16: 291 | integer :: nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:272:45: 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.f90:125:15: 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.f90:122:15: 122 | integer :: ic | 1~ Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:123:15: 123 | integer :: ie | 1~ Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:116:36: 116 | character(len=:),allocatable :: key | 1~~ Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:118:36: 118 | character(len=:),allocatable :: newname | 1~~~~~~ Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] ../src/constrain_param.f90:117:36: 117 | character(len=:),allocatable :: val | 1~~ Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] [296/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/stm.f:226:44: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] ../src/stm.f:226:36: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] ../src/stm.f:226:40: 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg | 1~~ Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] ../src/stm.f:207:37: 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:225:44: 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:225:47: 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:225:39: 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:225:50: 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:225:53: 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:227:24: 227 | real(wp) tt1,ttt,thr,cce,pthr2 | 1~~ Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] ../src/stm.f:25:35: 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:40:60: 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:46:25: 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:40:25: 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:40:28: 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:40:31: 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:40:43: 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:40:46: 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:40:49: 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:40:52: 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] [297/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/surfac.f:30:44: 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] [298/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/thermo.f90:254:69: 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.f90:304:39: 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.f90:80:33: 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.f90:116:39: 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.f90:120:23: 120 | real(wp) :: wofrot,RT | 1~ Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:34: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1~~~ Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] ../src/thermo.f90:119:28: 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu | 1~~~~ Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] ../src/thermo.f90:35:27: 35 | integer,allocatable :: ictdum(:,:) | 1~~~~~~~~~~ Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] [299/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [300/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/topology.f90:137:15: 137 | integer :: iat, neigh | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] [301/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/set_module.f90:2636:16: 2636 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2634:16: 2634 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2635:16: 2635 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2637:16: 2637 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2617:22: 2617 | subroutine set_split(env,key,val) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2617:26: 2617 | subroutine set_split(env,key,val) | 1~~ Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2617:30: 2617 | subroutine set_split(env,key,val) | 1~~ Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2606:22: 2606 | subroutine set_natom(env,arg) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/set_module.f90:2611:15: 2611 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2542:16: 2542 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2545:16: 2545 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2518:16: 2518 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2516:16: 2516 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2517:16: 2517 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2519:16: 2519 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2456:16: 2456 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2468:20: 2468 | logical,save :: set8 = .true. | 1~~~ Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2408:59: 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv | 1~~~ Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2401:16: 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.f90:2407:16: 2407 | integer :: narg | 1~~~ Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2360:16: 2360 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2361:16: 2361 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2338:16: 2338 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2339:16: 2339 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2341:16: 2341 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2289:16: 2289 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2287:16: 2287 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2288:16: 2288 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2290:16: 2290 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2260:16: 2260 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2263:16: 2263 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2224:16: 2224 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2225:16: 2225 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2227:16: 2227 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2191:16: 2191 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2192:16: 2192 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2194:16: 2194 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2197:20: 2197 | logical,save :: set3 = .true. | 1~~~ Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2147:16: 2147 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2150:16: 2150 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2063:16: 2063 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2029:16: 2029 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2032:16: 2032 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2001:16: 2001 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2002:16: 2002 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:2004:16: 2004 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1948:16: 1948 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1845:16: 1845 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1790:16: 1790 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1793:16: 1793 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1607:16: 1607 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1559:16: 1559 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1562:16: 1562 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1457:16: 1457 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1388:16: 1388 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1386:16: 1386 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1245:16: 1245 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1243:16: 1243 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1244:16: 1244 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1221:16: 1221 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1202:16: 1202 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1157:16: 1157 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/set_module.f90:737:15: 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.f90:732:15: 732 | integer :: ic | 1~ Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/set_module.f90:733:15: 733 | integer :: ie | 1~ Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/set_module.f90:727:36: 727 | character(len=:),allocatable :: key | 1~~ Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/set_module.f90:728:36: 728 | character(len=:),allocatable :: val | 1~~ Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/set_module.f90:690:15: 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] [302/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/docking/set_module.f90:331:19: 331 | real(wp) :: ddum | 1~~~ Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:329:19: 329 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:330:19: 330 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:332:19: 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.f90:245:19: 245 | integer :: nlist | 1~~~~ Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:230:53: 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.f90:171:19: 171 | integer :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../src/docking/set_module.f90:174:19: 174 | logical :: ldum | 1~~~ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] [303/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/iff_lmo.f90:560:32: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH | 1~~~ Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] ../src/iff/iff_lmo.f90:504:49: 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.f90:504:54: 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.f90:504:59: 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.f90:77:52: 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.f90:89:67: 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.f90:90:19: 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.f90:90:46: 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.f90:88:33: 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.f90:89:49: 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.f90:90:26: 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.f90:90:31: 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.f90:31:4: 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.f90:506:36: 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.f90:506:44: 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.f90:504:34: 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.f90:504:44: 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.f90:498:4, 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.f90:504:19: 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.f90:498:4, 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.f90:504:29: note: ‘xl2’ was declared here 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^~~ [304/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:551:32: 551 | real(wp) :: aw(23, nat), covcn(nat) | 1~~~~~~~~~ Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:85:31: 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.f90:85:23: 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.f90:88:74: 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.f90:87:35: 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.f90:87:50: 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.f90:85:27: 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.f90:86:45: 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.f90:81:31: 81 | integer, allocatable :: dum_at(:) | 1~~~~~~~~ Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:84:19: 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.f90:86:19: 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.f90:86:32: 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.f90:85:48: 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.f90:87:65: 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.f90:85:42: 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.f90:105:18: 105 | logical :: linear | 1~~~~~ Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:83:27: 83 | integer :: i, j, k, nfreq, np | 1~~~~ Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:104:19: 104 | character*4 pgroup | 1~~~~~ Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] ../src/iff/iff_ini.f90:44:24: 44 | & pr) | 1~ Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:42:48: 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& | 1~~~ Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:42:54: 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& | 1~~~ Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] ../src/iff/iff_ini.f90:85:65: 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.f90:85:54: 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.f90:85:38: 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.f90:85:61: 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1~ Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [305/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.F90:1412:25: 1412 | real(wp) :: beta, xxmom, e, ewj, mu, RT, sthr, avmom | 1~~~~ Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1216:29: 1216 | logical linear, atom, da | 1~ Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:35: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1~~~~~~ Warning: Unused variable ‘fswitch’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:44: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1~~~~ Warning: Unused variable ‘lnq_r’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:51: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1~~~~ Warning: Unused variable ‘lnq_v’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:26: 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.F90:1204:15: 1204 | integer nn, nvib, i, j, k, n, nvib_theo, isthr | 1~ Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1202:19: 1202 | real(wp) :: omega, maxfreq, fswitch, lnq_r, lnq_v | 1~~~~ Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1199:16: 1199 | real(wp) xx(10), sthr, temp, scale_factor | 1~~~~~ Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/main/property.F90:1121:53: 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.F90:1085:47: 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.F90:1042:38: 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.F90:900:19: 900 | real(wp) :: xsum | 1~~~ Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] ../src/main/property.F90:644:31: 644 | real(wp) :: etot, h298, dum | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/main/property.F90:644:19: 644 | real(wp) :: etot, h298, dum | 1~~~ Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] ../src/main/property.F90:644:25: 644 | real(wp) :: etot, h298, dum | 1~~~ Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] ../src/main/property.F90:638:40: 638 | character(len=:), allocatable :: hname | 1~~~~ Warning: Unused variable ‘hname’ declared at (1) [-Wunused-variable] ../src/main/property.F90:637:21: 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.F90:637:28: 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.F90:645:18: 645 | integer :: lowmode | 1~~~~~~ Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] ../src/main/property.F90:512:19: 512 | real(wp) :: acc, intcut, neglect | 1~~ Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] ../src/main/property.F90:511:19: 511 | real(wp) :: dip, dipol(3) | 1~~ Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] ../src/main/property.F90:511:24: 511 | real(wp) :: dip, dipol(3) | 1~~~~~~~ Warning: Unused variable ‘dipol’ declared at (1) [-Wunused-variable] ../src/main/property.F90:512:24: 512 | real(wp) :: acc, intcut, neglect | 1~~~~~ Warning: Unused variable ‘intcut’ declared at (1) [-Wunused-variable] ../src/main/property.F90:510:18: 510 | integer :: ndim, ndp, nqp | 1~~~ Warning: Unused variable ‘ndim’ declared at (1) [-Wunused-variable] ../src/main/property.F90:510:24: 510 | integer :: ndim, ndp, nqp | 1~~ Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:512:32: 512 | real(wp) :: acc, intcut, neglect | 1~~~~~~ Warning: Unused variable ‘neglect’ declared at (1) [-Wunused-variable] ../src/main/property.F90:510:29: 510 | integer :: ndim, ndp, nqp | 1~~ Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:472:35: 472 | (lverbose, mol, wfx, basis, res) | 1~~ Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:452:45: 452 | subroutine gfnff_property(iunit, n, xyz, topo, nlist) | 1~~~ Warning: Unused dummy argument ‘topo’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:40: 285 | (iunit, env, chk, calc, mol, res) | 1~~~ Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:35: 285 | (iunit, env, chk, calc, mol, res) | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:30: 285 | (iunit, env, chk, calc, mol, res) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:23: 285 | (iunit, env, chk, calc, mol, res) | 1~~~~ Warning: Unused dummy argument ‘iunit’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:46: 285 | (iunit, env, chk, calc, mol, res) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:285:51: 285 | (iunit, env, chk, calc, mol, res) | 1~~ Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] ../src/main/property.F90:151:24: 151 | integer :: ndim, ndp, nqp | 1~~ Warning: Unused variable ‘ndp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:151:29: 151 | integer :: ndim, ndp, nqp | 1~~ Warning: Unused variable ‘nqp’ declared at (1) [-Wunused-variable] ../src/main/property.F90:105:46: 105 | (iunit, env, mol, wfx, basis, xtbData, res, solvModel, acc) | 1~~ Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] [306/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/iff/calculator.f90:161:37: 161 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:161:31: 161 | subroutine writeInfo(self, unit, mol) | 1~~~ Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:43: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:38: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:48: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~~~~ Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:105:60: 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/iff/calculator.f90:70:31: 70 | integer, allocatable :: at(:) | 1~~~~ Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:74:40: 74 | character(len=:), allocatable :: fnam | 1~~~ Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:73:19: 73 | real(wp) :: molA_e,molB_e | 1~~~~~ Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] ../src/iff/calculator.f90:73:26: 73 | real(wp) :: molA_e,molB_e | 1~~~~~ Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] [307/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/tblite/calculator.F90:404:31: 404 | type(TTBLiteCalculator) :: calc_ceh | 1~~~~~~~ Warning: Unused variable ‘calc_ceh’ declared at (1) [-Wunused-variable] ../src/tblite/calculator.F90:410:22: 410 | type(TRestart) :: chk_ceh | 1~~~~~~ Warning: Unused variable ‘chk_ceh’ declared at (1) [-Wunused-variable] ../src/tblite/calculator.F90:412:15: 412 | integer :: ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] ../src/tblite/calculator.F90:390:24: 390 | subroutine get_ceh(env,mol,tblite) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:335:34: 335 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:335:28: 335 | subroutine writeInfo(self, unit, mol) | 1~~~ Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:40: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:274:9: 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.F90:274:17: 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.F90:274:34: 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.F90:273:35: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:45: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~~~~ Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:273:57: 273 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:274:27: 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.F90:214:44: 214 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1~~~ Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:214:50: 214 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1~~ Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:214:39: 214 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:114:48: 114 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1~~~~ Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] ../src/tblite/calculator.F90:114:37: 114 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] [308/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] ../src/dipro.F90:78:48: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1~~~~ Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] ../src/dipro.F90:78:38: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1~~~~~~~ Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] ../src/dipro.F90:78:33: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/dipro.F90:78:25: 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1~~~~~ Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] [309/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/oniom.f90:1547:28: 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.f90:1523:37: 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.f90:1545:27: 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.f90:1473:31: 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.f90:628:28: 628 | integer, allocatable :: brokenBondPairs(:,:) | 1~~~~~~~~~~~~~~~~~~~ Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] ../src/oniom.f90:645:24: 645 | integer :: i, j, k, pre_last, pre_last_out, iterator | 1~~~~~~~ Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] ../src/oniom.f90:645:34: 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.f90:573:34: 573 | subroutine writeInfo(self, unit, mol) | 1~~ Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:573:28: 573 | subroutine writeInfo(self, unit, mol) | 1~~~ Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] ../src/oniom.f90:484:70: 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.f90:256:18: 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.f90:119:42: 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) | ^ [310/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1246:16: 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.f90:703:29: 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.f90:704:29: 704 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold | 1~~~~ Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:618:30: 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.f90:701:49: 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.f90:701:40: 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.f90:701:26: 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.f90:703:16: 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.f90:701:33: 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.f90:618:33: 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.f90:702:48: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:702:54: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:702:51: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1~ Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:702:57: 702 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 | 1~ Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:703:45: 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.f90:250:21: 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.f90:250:28: 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.f90:272:28: 272 | real(wp),allocatable :: aux(:) | 1~~~~~ Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:262:28: 262 | real(wp),allocatable :: b (:,:) | 1~~~~~~ Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:44: 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.f90:286:28: 286 | real(wp),allocatable :: dipgrad(:,:) | 1~~~~~~~~~~~ Warning: Unused variable ‘dipgrad’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:49: 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.f90:172:16: 172 | real(wp) :: eel | 1~~ Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:16: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1~~~~~ Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:300:26: 300 | character(len=128) :: errStr | 1~~~~~ Warning: Unused variable ‘errstr’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:273:28: 273 | real(wp),allocatable :: hess(:) | 1~~~~~~ Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:260:37: 260 | real(wp),allocatable :: h (:,:), hess_tmp(:,:) | 1~~~~~~~~~~~~ Warning: Unused variable ‘hess_tmp’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:37: 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.f90:253:31: 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.f90:253:43: 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.f90:253:49: 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.f90:254:22: 254 | integer :: nread,itry,iii | 1~~~ Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:274:28: 274 | integer, allocatable :: iwork(:) | 1~~~~~~~ Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:40: 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.f90:253:34: 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.f90:253:46: 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.f90:253:27: 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.f90:287:28: 287 | integer, allocatable :: list(:) | 1~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:253:16: 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.f90:254:16: 254 | integer :: nread,itry,iii | 1~~~~ Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:200:25: 200 | type(scc_results) :: res | 1~~ Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:27: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1~~~~~ Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:250:16: 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.f90:248:16: 248 | real(wp) :: step_hess | 1~~~~~~~~ Warning: Unused variable ‘step_hess’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:37: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:34: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:275:28: 275 | integer, allocatable :: totsym(:) | 1~~~~~~~~ Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:43: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1~ Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/optimizer.f90:251:40: 251 | real(wp) :: energy,acc,rij(3),t1,t0,w1,w0,ccc | 1~ Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] [311/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/rdcoord2.f90:286:16: 286 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/rdcoord2.f90:281:36: 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] [312/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [313/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [314/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [315/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [316/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:109:18: 109 | integer :: gsolvstate !Should be gas | 1~~~~~~~~~ Warning: Unused variable ‘gsolvstate’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90:61:31: 61 | integer, allocatable :: at(:) | 1~~~~ Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../src/iff/iff_prepare.f90:62:32: 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.f90:120:18: 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.f90:122:18: note: ‘newdisp_tmp’ was declared here 122 | logical :: newdisp_tmp | ^~~~~~~~~~~ [317/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [318/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrbas.f90:18:54: 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 1~~ Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] [319/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrgbw.f90:82:50: 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount | 1~~~~~ Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] [320/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrmodef.f90:37:36: 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.f90:37:39: 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.f90:18:35: 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] [321/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/wrmo.f90:18:33: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] ../src/wrmo.f90:18:36: 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1~~~~ Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] [322/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [323/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/zmatpr.f90:29:16: 29 | logical :: ex | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [324/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [325/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:940:16: 940 | real(wp) :: depred | 1~~~~~ Warning: Unused variable ‘depred’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:934:19: 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.f90:941:16: 941 | real(wp) :: max_displacement | 1~~~~~~~~~~~~~~~ Warning: Unused variable ‘max_displacement’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:826:15: 826 | integer :: lastiter | 1~~~~~~~ Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] ../src/relaxation_engine.f90:193:16: 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.f90:1227:16: note: ‘lat_apar’ was declared here 1227 | real(wp) :: lat_apar | ^~~~~~~~ ../src/relaxation_engine.f90:1223:16: warning: ‘lat_gnorm’ may be used uninitialized [-Wmaybe-uninitialized] 1223 | real(wp) :: lat_gnorm | ^~~~~~~~~ ../src/relaxation_engine.f90:1330:50: warning: ‘lat_time_step’ may be used uninitialized [-Wmaybe-uninitialized] 1330 | lat_time_step = lat_time_step*opt%fdec | ^ ../src/relaxation_engine.f90:1226:16: note: ‘lat_time_step’ was declared here 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.f90:452:15: note: ‘pr’ declared here 452 | logical :: pr | ^~ [326/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [327/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:26:37: 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& | 1~ Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/gfnff/struc_converter.f90:67:50: 67 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../src/gfnff/struc_converter.f90:59:50: 59 | integer :: ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [328/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/bias_path.f90:862:29: 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.f90:852:31: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | 1~~~ Warning: Unused dummy argument ‘xyz0’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:852:36: 852 | subroutine cleanpath(np,n,xyz,xyz0,xyz1,pthr) | 1~~~ Warning: Unused dummy argument ‘xyz1’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:770:13: 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.f90:770:19: 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.f90:771:13: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘x0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:16: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:19: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:22: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘y0’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:25: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:771:28: 771 | real(wp) x0,x1,x2,y0,y1,y2 | 1~ Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:602:16: 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.f90:602:30: 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.f90:526:22: 526 | integer :: modef, idat | 1~~~ Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:514:32: 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.f90:526:15: 526 | integer :: modef, idat | 1~~~~ Warning: Unused variable ‘modef’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:524:29: 524 | real(wp), allocatable :: pvec1(:), pvec2(:) | 1~~~~~~~ Warning: Unused variable ‘pvec1’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:524:39: 524 | real(wp), allocatable :: pvec1(:), pvec2(:) | 1~~~~~~~ Warning: Unused variable ‘pvec2’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:514:36: 514 | subroutine metadyn_tsmode(n,sn,its,xyzpath,xyzact,kpull) | 1~~~~~~ Warning: Unused dummy argument ‘xyzpath’ at (1) [-Wunused-dummy-argument] ../src/bias_path.f90:88:13: 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.f90:85:43: 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.f90:84:39: 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.f90:84:52: 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.f90:84:49: 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.f90:88:29: 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.f90:88:34: 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.f90:86:52: 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.f90:30:62: 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.f90:91:17: 91 | logical fail,ex,done,degen | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:84:44: 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.f90:85:51: 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.f90:88:20: 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.f90:82:23: 82 | integer ilog,ilog2,idat ! file handle | 1~~~ Warning: Unused variable ‘idat’ declared at (1) [-Wunused-variable] ../src/bias_path.f90:80:53: 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.f90:81:24: 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.f90:80:21: 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.f90:84:63: 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.f90:80:29: 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.f90:85:19: 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.f90:85:62: 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.f90:81:41: 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.f90:85:70: 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.f90:85:73: 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.f90:85:13: 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.f90:85:25: 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.f90:665:1: 665 | subroutine cqpath_repos_asym(n,x1,x2) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘cqpath_repos_asym’ defined but not used [-Wunused-function] ../src/bias_path.f90:698:1: 698 | subroutine cqpath_cube_spline(n,x,y,x2,y2) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘cqpath_cube_spline’ defined but not used [-Wunused-function] ../src/bias_path.f90:852:1: 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.f90:737:13: note: ‘y_wert’ was declared here 737 | real(wp) y_wert | ^~~~~~ [329/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/getkopt.f90:112:42: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& | 1~ Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:132:50: 132 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/getkopt.f90:112:21: 112 | & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& | 1~~~~~~ Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:41:25: 41 | & etot,g,sigma,acc) | 1~~ Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] ../src/getkopt.f90:67:50: 67 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../src/getkopt.f90:62:50: 62 | integer :: idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [330/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:40:45: 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.f90:59:12: 59 | logical ex, fail | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:48:16: 48 | integer :: icall,maxiter | 1~~~~ Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:40:49: 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.f90:57:29: 57 | integer i,j,iz1,iz2,nall,ol | 1~ Warning: Unused variable ‘ol’ declared at (1) [-Wunused-variable] ../src/mdoptim.f90:52:25: 52 | type(scc_results) :: res | 1~~ Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] [331/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/modef.f90:170:52: 170 | write(*,'(''Erel (w.r.t input min / kcal :'' f8.3)') & | 1 Warning: Legacy Extension: Missing comma in FORMAT string at (1) ../src/modef.f90:468:58: 468 | write(*,'(''Erel (w.r.t input min / kcal :'' f8.3)') & | 1 Warning: Legacy Extension: Missing comma in FORMAT string at (1) ../src/modef.f90:504:52: 504 | write(*,'(''Erel (w.r.t input min / kcal :'' f8.3)') & | 1 Warning: Legacy Extension: Missing comma in FORMAT string at (1) ../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.f90:71:32: 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.f90:71:44: 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.f90:71:36: 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.f90:71:48: 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.f90:67:63: 67 | real(wp),allocatable:: coord0(:,:), displ(:), xyzmin(:,:), bmat(:,:) | 1~~~~~~~~ Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] ../src/modef.f90:71:40: 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.f90:71:52: 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.f90:71:63: 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.f90:59:15: 59 | integer :: icall,maxiter | 1~~~~ Warning: Unused variable ‘icall’ declared at (1) [-Wunused-variable] ../src/modef.f90:74:34: 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 | 1~~ Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] ../src/modef.f90:74:49: 74 | integer :: m,ifind,isave,imod,kkk,minpos,tag,n36 | 1~~ Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] ../src/modef.f90:80:23: 80 | logical :: ex,fail,vecupdate,scfonly,ldum,intermol | 1~~~~~~~~ Warning: Unused variable ‘vecupdate’ declared at (1) [-Wunused-variable] [332/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../src/scan_driver.f90:55:16: 55 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [333/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:279:31: 279 | integer :: i,j,k,l,m,ndum,nstep,dumpstep | 1~~~~ Warning: Unused variable ‘nstep’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:30: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1~~ Warning: Unused variable ‘acc’ declared at (1) [-Wunused-variable] ../src/screening.f90:71:15: 71 | logical :: checkrmsd | 1~~~~~~~~ Warning: Unused variable ‘checkrmsd’ declared at (1) [-Wunused-variable] ../src/screening.f90:65:24: 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss | 1~~~ Warning: Unused variable ‘dens’ declared at (1) [-Wunused-variable] ../src/screening.f90:70:52: 70 | logical :: fail,equalrot2,ohbonded,include_enan,enan,ex | 1~~~ Warning: Unused variable ‘enan’ declared at (1) [-Wunused-variable] ../src/screening.f90:65:18: 65 | real(wp) :: e,gnorm,dens,emin,ethr,ethr2,gg,ss | 1~~~~ Warning: Unused variable ‘gnorm’ declared at (1) [-Wunused-variable] ../src/screening.f90:67:23: 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.f90:67:26: 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.f90:49:12: 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.f90:67:37: 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.f90:67:50: 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.f90:67:41: 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.f90:68:20: 68 | integer :: nall,ntemp,ncnf1,icyc,maxoptiter | 1~~~~ Warning: Unused variable ‘ntemp’ declared at (1) [-Wunused-variable] ../src/screening.f90:70:30: 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.f90:59:28: 59 | real(wp),allocatable :: rmat(:),eread(:) | 1~~~~~~ Warning: Unused variable ‘rmat’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:25: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1~~~ Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] ../src/screening.f90:66:16: 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1~~~~~ Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] [334/335] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1136:33: 1136 | subroutine constrain_xTB_gff(env, mol) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/docking/search_nci.f90:1023:19: 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.f90:127:31: 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.f90:127:35: 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.f90:127:39: 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.f90:187:20: 187 | character*80 atmp | 1~~~ Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:148:26: 148 | type(TTopology) :: bonds | 1~~~~ Warning: Unused variable ‘bonds’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:124:43: 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.f90:71:86: 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.f90:71:80: 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.f90:125:74: 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.f90:161:25: 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.f90:180:39: 180 | character(len=:),allocatable :: extension, fin_name | 1~~~~~~~~ Warning: Unused variable ‘extension’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:145:31: 145 | type(TGFFCalculator) :: gff_calc | 1~~~~~~~ Warning: Unused variable ‘gff_calc’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:168:44: 168 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1~~~ Warning: Unused variable ‘ichr’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:134:81: 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.f90:167:41: 167 | integer :: itemp = 64, iopt = 96, iprob = 30, ifinal = 31 | 1~~~~ Warning: Unused variable ‘iprob’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:168:55: 168 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1~~~~~~ Warning: Unused variable ‘iscreen’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:63: 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.f90:168:18: 168 | integer :: itopo = 32, ipocket = 53, ichr = 33, iscreen = 34 | 1~~~~ Warning: Unused variable ‘itopo’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:41: 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.f90:134:47: 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.f90:134:52: 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.f90:132:57: 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.f90:139:18: 139 | integer :: maxstruc | 1~~~~~~~ Warning: Unused variable ‘maxstruc’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:178:18: 178 | integer :: minpos | 1~~~~~ Warning: Unused variable ‘minpos’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:132:27: 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.f90:132:33: 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.f90:132:45: 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.f90:150:40: 150 | character(len=:), allocatable :: pfile | 1~~~~ Warning: Unused variable ‘pfile’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:27: 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.f90:131:19: 131 | real*4 :: r4 | 1~ Warning: Unused variable ‘r4’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:129:19: 129 | real(wp) :: rmsd(n_opt*(n_opt + 1)/2) | 1~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Unused variable ‘rmsd’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:67: 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.f90:127:71: 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.f90:176:19: 176 | real(wp) :: tmp_e | 1~~~~ Warning: Unused variable ‘tmp_e’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:57: 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.f90:138:18: 138 | logical :: tooclose | 1~~~~~~~ Warning: Unused variable ‘tooclose’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:146:42: 146 | type(TGFFTopology) :: topo_backup, topo_xTB | 1~~~~~~~ Warning: Unused variable ‘topo_xtb’ declared at (1) [-Wunused-variable] ../src/docking/search_nci.f90:127:75: 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.f90:127:79: 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.f90:140:29: 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.f90:124:60: 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.f90:170:32: 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.f90:170:32: note: ‘xyz_pocket.dim[2].stride’ was declared here 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^~~~~~~~~~~~~~~~~~~ [335/335] 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 + /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' [1/48] /usr/bin/meson --internal depscan libxtb.a.p/depscan.json libxtb.a.p/xtb.dat [2/48] /usr/bin/meson --internal depscan xtb.p/depscan.json xtb.p/xtb.dat [3/48] /usr/bin/meson --internal depaccumulate xtb.p/depscan.dd xtb.p/depscan.json libxtb.a.p/depscan.json [4/48] /usr/bin/meson --internal depscan test/unit/tester.p/depscan.json test/unit/tester.p/tester.dat [5/48] /usr/bin/meson --internal depaccumulate test/unit/tester.p/depscan.dd test/unit/tester.p/depscan.json libxtb.a.p/depscan.json [6/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [7/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [8/48] gcc -Ilibxtb.a.p -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-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -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 [9/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [10/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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 | ^ [11/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:1047:34: 1047 | subroutine get_attractive_pot(env,comb) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/prog/dock.f90:1003:33: 1003 | subroutine get_repulsive_pot(env,xyz,comb) | 1~~ Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] ../src/prog/dock.f90:959:18: 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.f90:956:18: 956 | integer :: ic | 1~ Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:957:18: 957 | integer :: ie | 1~ Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:950:39: 950 | character(len=:),allocatable :: key | 1~~ Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:952:39: 952 | character(len=:),allocatable :: newname | 1~~~~~~ Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:951:39: 951 | character(len=:),allocatable :: val | 1~~ Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:873:18: 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.f90:868:18: 868 | integer :: ic | 1~ Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:869:18: 869 | integer :: ie | 1~ Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:861:40: 861 | character(len=:), allocatable :: key | 1~~ Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:862:40: 862 | character(len=:), allocatable :: val | 1~~ Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:338:26: 338 | integer :: nFlags, idum | 1~~~ Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:22: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1~~ Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:95:42: 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.f90:103:27: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1~~~~~ Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] ../src/prog/dock.f90:103:35: 103 | real(wp) :: e, dum, xx(10), zeffqmdff(86) ! various | 1~~~~~~~~~~~~ Warning: Unused variable ‘zeffqmdff’ declared at (1) [-Wunused-variable] [12/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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] [13/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.f90:149:43: 149 | character(len=:), allocatable :: flag, sec | 1~~ Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] [14/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-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.F90:1336:24: 1336 | integer :: idum, ndum | 1~~~ Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:127:31: 127 | type(chrg_parameter) :: chrgeq | 1~~~~~ Warning: Unused variable ‘chrgeq’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:203:23: 203 | logical :: epr, diff, murks | 1~~~ Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:193:19: 193 | real(wp) :: dum5, egap, etot, ipeashift | 1~~~ Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:165:32: 165 | real(wp), allocatable :: dumdumdum(:, :, :) | 1~~~~~~~~~~~~~~~~~ Warning: Unused variable ‘dumdumdum’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:203:18: 203 | logical :: epr, diff, murks | 1~~ Warning: Unused variable ‘epr’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:202:18: 202 | logical :: ex, okbas | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:209:18: 209 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:48: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1~~~ Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:162:30: 162 | type(TxTBParameter) :: globpar | 1~~~~~~ Warning: Unused variable ‘globpar’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:207:18: 207 | logical :: newreader | 1~~~~~~~~ Warning: Unused variable ‘newreader’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:214:18: 214 | integer :: nproc | 1~~~~ Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:202:22: 202 | logical :: ex, okbas | 1~~~~ Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:213:23: 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.F90:213:44: 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.F90:166:32: 166 | real(wp), allocatable :: q(:) | 1~~~ Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:167:32: 167 | real(wp), allocatable :: ql(:) | 1~~~~ Warning: Unused variable ‘ql’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:168:32: 168 | real(wp), allocatable :: qr(:) | 1~~~~ Warning: Unused variable ‘qr’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:25: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1~ Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:29: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1~ Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:213:18: 213 | integer :: TID, OMP_GET_NUM_THREADS, OMP_GET_THREAD_NUM | 1~~ Warning: Unused variable ‘tid’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:33: 194 | real(wp) :: zero, t0, t1, w0, w1, etot2, g298 | 1~ Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] ../src/prog/main.F90:194:37: 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.F90:196:23: note: ‘ip’ was declared here 196 | real(wp) :: ea, ip | ^~ [15/48] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [16/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_atomlist.f90:108:28: 108 | integer, allocatable :: list(:) | 1~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:93:37: 93 | character(len=:), allocatable :: string | 1~~~~~ Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:82:28: 82 | integer, allocatable :: list(:) | 1~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:81:37: 81 | character(len=:), allocatable :: string | 1~~~~~ Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:70:28: 70 | integer, allocatable :: list(:) | 1~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:69:37: 69 | character(len=:), allocatable :: string | 1~~~~~ Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:57:28: 57 | integer, allocatable :: list(:) | 1~~~~~~ Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] ../test/unit/test_atomlist.f90:56:37: 56 | character(len=:), allocatable :: string | 1~~~~~ Warning: Unused variable ‘string’ declared at (1) [-Wunused-variable] [17/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [18/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] [19/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [20/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_dftd3.f90:664:24: 664 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:661:42: 661 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1~~~~~~~~~~~ Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:488:24: 488 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:485:42: 485 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1~~~~~~~~~~~ Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:298:24: 298 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:295:42: 295 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1~~~~~~~~~~~ Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd3.f90:113:24: 113 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] [21/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_dftd4.f90:741:48: 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1~~~~~~~~~~ Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:741:35: 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1~~~~~~~~~~ Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:733:24: 733 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:741:29: 741 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1~~~ Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:730:42: 730 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1~~~~~~~~~~~ Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:558:48: 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1~~~~~~~~~~ Warning: Unused variable ‘dqdl’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:558:35: 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1~~~~~~~~~~ Warning: Unused variable ‘dqdr’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:550:24: 550 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:558:29: 558 | real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) | 1~~~ Warning: Unused variable ‘q’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:547:42: 547 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1~~~~~~~~~~~ Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:335:24: 335 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:332:42: 332 | real(wp), allocatable :: trans(:, :), trans2(:, :) | 1~~~~~~~~~~~ Warning: Unused variable ‘trans2’ declared at (1) [-Wunused-variable] ../test/unit/test_dftd4.f90:120:24: 120 | real(wp) :: er, el, eps(3, 3) | 1~~~~~~~~ Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] [22/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_docking.f90:67:15: 67 | integer :: at(n) | 1~~~~ Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:73:37: 73 | type(TMolecule) :: molA,molB,comb | 1~~~ Warning: Unused variable ‘comb’ declared at (1) [-Wunused-variable] ../test/unit/test_docking.f90:79:16: 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.f90:68:16: 68 | real(wp) :: xyz(3,n) | 1~~~~~~~ Warning: Unused variable ‘xyz’ declared at (1) [-Wunused-variable] [23/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_coulomb.f90:1507:15: 1507 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:1335:15: 1335 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:1174:15: 1174 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:895:15: 895 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:697:15: 697 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:437:15: 437 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:263:15: 263 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_coulomb.f90:94:15: 94 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] [24/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_eeq.f90:554:28: 554 | real(wp),allocatable :: fgb(:,:),fhb(:) | 1~~~~~~~ Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] ../test/unit/test_eeq.f90:554:37: 554 | real(wp),allocatable :: fgb(:,:),fhb(:) | 1~~~~~ Warning: Unused variable ‘fhb’ declared at (1) [-Wunused-variable] ../test/unit/test_eeq.f90:185:15: 185 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] ../test/unit/test_eeq.f90:77:15: 77 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [25/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfn0.f90:102:34: 102 | logical :: okpar,okbas,exist,diff | 1~~~ Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] [26/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfn1.f90:795:15: 795 | integer :: iMol | 1~~~ Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] ../test/unit/test_gfn1.f90:535:26: 535 | type(tb_pcem) :: pcem | 1~~~ Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] ../test/unit/test_gfn1.f90:543:16: 543 | real(wp) :: stress(3,3) | 1~~~~~~~~~~ Warning: Unused variable ‘stress’ declared at (1) [-Wunused-variable] ../test/unit/test_gfn1.f90:100:28: 100 | logical :: okpar,okbas,diff,exitRun | 1~~~ Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] [27/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfn2.f90:1014:15: 1014 | integer :: iMol | 1~~~ Warning: Unused variable ‘imol’ declared at (1) [-Wunused-variable] [28/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [29/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [30/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [31/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [32/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_gfnff.f90:261:16: 261 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:258:36: 258 | character(len=:),allocatable :: fnv | 1~~ Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:259:16: 259 | integer :: ipar | 1~~~ Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:176:16: 176 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:173:36: 173 | character(len=:),allocatable :: fnv | 1~~ Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:174:16: 174 | integer :: ipar | 1~~~ Warning: Unused variable ‘ipar’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:94:16: 94 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:90:36: 90 | character(len=:),allocatable :: fnv | 1~~ Warning: Unused variable ‘fnv’ declared at (1) [-Wunused-variable] ../test/unit/test_gfnff.f90:91:16: 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.f90:692:23: warning: ‘mol.sym.offset’ is used uninitialized [-Wuninitialized] 692 | type(TMolecule) :: mol | ^~~ ../test/unit/test_gfnff.f90:692:23: note: ‘mol’ declared here 692 | type(TMolecule) :: mol | ^~~ ../test/unit/test_gfnff.f90:692:23: warning: ‘mol’ is used uninitialized [-Wuninitialized] 692 | type(TMolecule) :: mol | ^~~ ../test/unit/test_gfnff.f90:692:23: note: ‘mol’ declared here 692 | type(TMolecule) :: mol | ^~~ [33/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [34/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [35/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_oniom.f90:282:28: 282 | integer,allocatable :: idx_orig(:) | 1~~~~~~~~~~ Warning: Unused variable ‘idx_orig’ declared at (1) [-Wunused-variable] ../test/unit/test_oniom.f90:275:29: 275 | type(TMolecule) :: mol, inner_mol | 1~~~~~~~~ Warning: Unused variable ‘inner_mol’ declared at (1) [-Wunused-variable] ../test/unit/test_oniom.f90:281:28: 281 | real(wp),allocatable :: jacobian(:,:) | 1~~~~~~~~~~~~ Warning: Unused variable ‘jacobian’ declared at (1) [-Wunused-variable] [36/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_repulsion.f90:218:15: 218 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] ../test/unit/test_repulsion.f90:86:15: 86 | logical :: fail | 1~~~ Warning: Unused variable ‘fail’ declared at (1) [-Wunused-variable] [37/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-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.f90:110:22: 110 | logical :: okbas,diff | 1~~~ Warning: Unused variable ‘diff’ declared at (1) [-Wunused-variable] [38/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [39/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_thermo.f90:242:16: 242 | real(wp) :: etot, htot, gtot | 1~~~ Warning: Unused variable ‘etot’ declared at (1) [-Wunused-variable] ../test/unit/test_thermo.f90:71:26: 71 | real(wp) :: eval3(3), coord3(3,nat) | 1~~~~~~~~~~~~ Warning: Unused variable ‘coord3’ declared at (1) [-Wunused-variable] ../test/unit/test_thermo.f90:71:16: 71 | real(wp) :: eval3(3), coord3(3,nat) | 1~~~~~~~ Warning: Unused variable ‘eval3’ declared at (1) [-Wunused-variable] [40/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_tblite.f90:238:1: 238 | subroutine test_gfn1_mindless_basic(error) | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: ‘test_gfn1_mindless_basic’ defined but not used [-Wunused-function] [41/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [42/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [43/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined ../test/unit/test_cpx.f90:39:35: 39 | type(err_type), allocatable :: err | 1~~ Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] ../test/unit/test_cpx.f90:69:15: 69 | integer :: ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [44/48] gfortran -Ilibxtb.a.p -Itest/unit/tester.p -Itest/unit -I../test/unit -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/mctc-lib/modules -I/usr/include/multicharge/gcc-15.2.1 -I/usr/include/dftd4/gcc-15.2.1 -I/usr/include/test-drive/GNU-15.1.1 -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -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 -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-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/dftd4/gcc-15.2.1’ [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory ‘/usr/include/test-drive/GNU-15.1.1’ [-Wmissing-include-dirs] f951: Warning: -D_FORTIFY_SOURCE not defined f951: Warning: -D_GLIBCXX_ASSERTIONS not defined [45/48] 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/15 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/15/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/15/../../.. -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-hardened-ld-errors -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 -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -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.f90:139:15: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:1: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:1: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:1: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used [46/48] 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/15 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/15/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/15/../../.. -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-hardened-ld-errors -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 -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -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.f90:139:15: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:1: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:1: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:1: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used [47/48] 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/15 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/15/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/15/../../.. -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-hardened-ld-errors -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.f90:139:15: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:1: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:1: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:1: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used [48/48] 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/15 -L/usr/lib64 -L/usr/lib/gcc/x86_64-redhat-linux/15/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib -L/usr/lib/gcc/x86_64-redhat-linux/15/../../.. -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-hardened-ld-errors -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 -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -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.f90:139:15: warning: type of ‘raise’ does not match original declaration [-Wlto-type-mismatch] 139 | call raise('E',"Parsing HOSTNAME failed!",1) | ^ ../src/mctc/error.f90:18:1: note: type mismatch in parameter 3 18 | subroutine raise(mode,message) | ^ ../src/mctc/error.f90:18:1: note: ‘raise’ was previously declared here ../src/mctc/error.f90:18:1: 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.3rMMpy + 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-hardened-ld-errors -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 6.7.1-5.fc44.251117.00 --unique-debug-suffix -6.7.1-5.fc44.251117.00.x86_64 --unique-debug-src-base xtb-6.7.1-5.fc44.251117.00.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-6.7.1-5.fc44.251117.00.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 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/check-rpaths + /usr/lib/rpm/redhat/brp-mangle-shebangs mangling shebang in /usr/share/xtb/config_env.csh from /bin/csh to #!/usr/bin/csh mangling shebang in /usr/share/xtb/config_env.bash from /bin/bash to #!/usr/bin/bash + /usr/lib/rpm/brp-remove-la-files + /usr/lib/rpm/redhat/brp-python-rpm-in-distinfo + env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j2 + /usr/lib/rpm/redhat/brp-python-hardlink + /usr/bin/add-det --brp -j2 /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT Scanned 51 directories and 363 files, processed 2 inodes, 0 modified (0 replaced + 0 rewritten), 0 unsupported format, 0 errors + /usr/bin/linkdupes --brp /builddir/build/BUILD/xtb-6.7.1-build/BUILDROOT/usr Scanned 48 directories and 361 files, considered 359 files, read 4 files, linked 0 files, 0 errors sum of sizes of linked files: 0 bytes Reading /builddir/build/BUILD/xtb-6.7.1-build/SPECPARTS/rpm-debuginfo.specpart Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.EM6n5R + 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-hardened-ld-errors -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=cb48f948b53c459b88301cd7564456a5 + HOSTNAME=cb48f948b53c459b88301cd7564456a5 + 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 0.08s 3/33 xtb:unit / coordinationnumber OK 0.10s 4/33 xtb:unit / coulomb OK 0.71s 5/33 xtb:unit / dftd3 OK 1.19s 6/33 xtb:unit / docking OK 0.15s 7/33 xtb:unit / eeq OK 0.09s 8/33 xtb:unit / gfn0 OK 0.32s 9/33 xtb:unit / dftd4 OK 1.29s 10/33 xtb:unit / gfn2 OK 1.96s 11/33 xtb:unit / gfn1 OK 2.25s 12/33 xtb:unit / hessian OK 0.06s 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 0.14s 20/33 xtb:unit / repulsion OK 0.32s 21/33 xtb:unit / symmetry OK 0.06s 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 0.12s exit status 1 32/33 xtb / Info OK 0.03s 33/33 xtb:unit / gfnff OK 7.30s Ok: 32 Expected Fail: 1 Fail: 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-6.7.1-5.fc44.251117.00.x86_64 Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.CKzeTN + 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.6AGMbE + 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 = 6.7.1-5.fc44.251117.00 xtb(x86-64) = 6.7.1-5.fc44.251117.00 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) libgcc_s.so.1(GCC_4.0.0)(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-6.7.1-5.fc44.251117.00.noarch Provides: xtb-data = 6.7.1-5.fc44.251117.00 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: xtb-libs-6.7.1-5.fc44.251117.00.x86_64 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.PXyhOJ + 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 = 6.7.1-5.fc44.251117.00 xtb-libs(x86-64) = 6.7.1-5.fc44.251117.00 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) libgcc_s.so.1(GCC_4.0.0)(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-6.7.1-5.fc44.251117.00.x86_64 Provides: pkgconfig(xtb) = 6.7.1 xtb-devel = 6.7.1-5.fc44.251117.00 xtb-devel(x86-64) = 6.7.1-5.fc44.251117.00 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-6.7.1-5.fc44.251117.00.x86_64 Provides: xtb-debugsource = 6.7.1-5.fc44.251117.00 xtb-debugsource(x86-64) = 6.7.1-5.fc44.251117.00 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: xtb-debuginfo-6.7.1-5.fc44.251117.00.x86_64 Provides: debuginfo(build-id) = b1c46b02720d9eb99fc34fd0e767e636e7624152 xtb-debuginfo = 6.7.1-5.fc44.251117.00 xtb-debuginfo(x86-64) = 6.7.1-5.fc44.251117.00 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: xtb-debugsource(x86-64) = 6.7.1-5.fc44.251117.00 Processing files: xtb-libs-debuginfo-6.7.1-5.fc44.251117.00.x86_64 Provides: debuginfo(build-id) = fa6c925f88e1326ed4480105ff1f204fb934c4dc libxtb.so.6.7.1-6.7.1-5.fc44.251117.00.x86_64.debug()(64bit) xtb-libs-debuginfo = 6.7.1-5.fc44.251117.00 xtb-libs-debuginfo(x86-64) = 6.7.1-5.fc44.251117.00 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: xtb-debugsource(x86-64) = 6.7.1-5.fc44.251117.00 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-6.7.1-5.fc44.251117.00.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-libs-debuginfo-6.7.1-5.fc44.251117.00.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-libs-6.7.1-5.fc44.251117.00.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-debugsource-6.7.1-5.fc44.251117.00.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-data-6.7.1-5.fc44.251117.00.noarch.rpm Wrote: /builddir/build/RPMS/xtb-devel-6.7.1-5.fc44.251117.00.x86_64.rpm Wrote: /builddir/build/RPMS/xtb-6.7.1-5.fc44.251117.00.x86_64.rpm Executing(rmbuild): /bin/sh -e /var/tmp/rpm-tmp.3326K6 + 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-6.7.1-5.fc44.251117.00.src.rpm Finish: build phase for xtb-6.7.1-5.fc44.251117.00.src.rpm INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-rawhide-x86_64-1763362812.990215/root/var/log/dnf5.log INFO: chroot_scan: creating tarball /var/lib/copr-rpmbuild/results/chroot_scan.tar.gz /bin/tar: Removing leading `/' from member names INFO: Done(/var/lib/copr-rpmbuild/results/xtb-6.7.1-5.fc44.251117.00.src.rpm) Config(child) 5 minutes 4 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-libs-debuginfo", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "x86_64" }, { "name": "xtb", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "x86_64" }, { "name": "xtb-data", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "noarch" }, { "name": "xtb-debuginfo", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "x86_64" }, { "name": "xtb-devel", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "x86_64" }, { "name": "xtb-libs", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "x86_64" }, { "name": "xtb", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "src" }, { "name": "xtb-debugsource", "epoch": null, "version": "6.7.1", "release": "5.fc44.251117.00", "arch": "x86_64" } ] } RPMResults finished