Mon Sep 22 09:24:04 UTC 2025 I: starting to build xtb/forky/arm64 on jenkins on '2025-09-22 09:23' Mon Sep 22 09:24:04 UTC 2025 I: The jenkins build log is/was available at https://jenkins.debian.net/userContent/reproducible/debian/build_service/arm64_11/124946/console.log Mon Sep 22 09:24:04 UTC 2025 I: Downloading source for forky/xtb=6.7.1-3 --2025-09-22 09:24:04-- http://deb.debian.org/debian/pool/main/x/xtb/xtb_6.7.1-3.dsc Connecting to 46.16.76.132:3128... connected. Proxy request sent, awaiting response... 200 OK Length: 2093 (2.0K) [text/prs.lines.tag] Saving to: ‘xtb_6.7.1-3.dsc’ 0K .. 100% 111M=0s 2025-09-22 09:24:04 (111 MB/s) - ‘xtb_6.7.1-3.dsc’ saved [2093/2093] Mon Sep 22 09:24:04 UTC 2025 I: xtb_6.7.1-3.dsc -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA512 Format: 3.0 (quilt) Source: xtb Binary: libxtb-dev, libxtb6, xtb Architecture: any Version: 6.7.1-3 Maintainer: Debichem Team Uploaders: Andrius Merkys , Homepage: https://github.com/grimme-lab/xtb Standards-Version: 4.6.2 Vcs-Browser: https://salsa.debian.org/debichem-team/xtb Vcs-Git: https://salsa.debian.org/debichem-team/xtb.git Build-Depends: asciidoc-base, debhelper-compat (= 13), docbook-xml, docbook-xsl, gfortran, libmctc-lib-dev, libopenblas-dev, meson, pkgconf, xsltproc Package-List: libxtb-dev deb libdevel optional arch=any libxtb6 deb libs optional arch=any xtb deb science optional arch=any Checksums-Sha1: 813ebc18631018653cb8f68f0b6ba18cc78c9cea 1679314 xtb_6.7.1.orig.tar.gz c8f0d6fbf6c24f16f943953f2e4f0ffc1eff8249 10204 xtb_6.7.1-3.debian.tar.xz Checksums-Sha256: 52506a689147cdb4695bf1c666158b6d6d6b31726fecaa5bf53af7f4e3f3d20d 1679314 xtb_6.7.1.orig.tar.gz 05c3d162956db6456672fa8787f83f85d3b87fc9b65096dacba66921f337a9af 10204 xtb_6.7.1-3.debian.tar.xz Files: d6f6d393999461c23e555b9ba875dd38 1679314 xtb_6.7.1.orig.tar.gz 81fe6288b619a5ddc7789cd32de88934 10204 xtb_6.7.1-3.debian.tar.xz -----BEGIN PGP SIGNATURE----- iQJGBAEBCgAwFiEEdyKS9veshfrgQdQe5fQ/nCc08ocFAmjJBFQSHG1lcmt5c0Bk ZWJpYW4ub3JnAAoJEOX0P5wnNPKHyJgP/0x9R1lUVOwhd5Ue6/VM+SOFJuDz5rPQ j/W0fgOsfblv+B9DuA2vA1vnj60mdCWG2ChsRwfaUijY4aW89ms88UgezuRnkGF7 bX78T2q1skeazT0ybzdmQJ8OCQo1e+29f8SmZDA+K6MXStrdEAdz57mtKRH28hUE Rwl+BM+gKMt6Br4nSmHZKxr0wstSWS9wdHN0+q+E2SBz+/qddXNMFhNaSdmk8Q1R UBrMZrZB+L4Un7mU5Cj6i8Mzi6aAx1mwz0o/Wg52XCA6hH1IR1dwng30fJVGf/Zy +JV0PFZDD0INLp5a63vstpZJYXgCOLUvZ7teV8gPovAt0qvy1dtR9zMtcLiwyTbU SzW5FzS107rqpxxWdDbaVofkTAoYvQEmkrFLwS9ZIbHv0rZ1/50JL3/7OMGT6jnL 89GpZuHRrrLJbR+yfIoMRRAk81Z0RdOpBXELfAjNoMe4QqBilgtC06WqJ44yq+0c TpH7ksVnhXfm9ORId1bO8APqZ2cOMY0o95KMGvL+VnknapOs8rlHbYnsIMlWu81w gxrJqvzhSdnFgDUXkjkCrrPU+xIkD5vyBI0fIbxpbjXvq6yIEK0G6UbVpNAB7lJA ns2FIHpjIgxVH++ZxEqLjVoKU+osmHmScgVgCzb1WEKfyY42OXkICBRLqnYyvOXe RmIU8XK0i3Kp =yf5V -----END PGP SIGNATURE----- Mon Sep 22 09:24:04 UTC 2025 I: Checking whether the package is not for us Mon Sep 22 09:24:04 UTC 2025 I: Starting 1st build on remote node codethink04-arm64.debian.net. Mon Sep 22 09:24:04 UTC 2025 I: Preparing to do remote build '1' on codethink04-arm64.debian.net. Mon Sep 22 09:29:15 UTC 2025 I: Deleting $TMPDIR on codethink04-arm64.debian.net. I: pbuilder: network access will be disabled during build I: Current time: Sun Sep 21 21:24:05 -12 2025 I: pbuilder-time-stamp: 1758533045 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [xtb_6.7.1-3.dsc] I: copying [./xtb_6.7.1.orig.tar.gz] I: copying [./xtb_6.7.1-3.debian.tar.xz] I: Extracting source dpkg-source: warning: cannot verify inline signature for ./xtb_6.7.1-3.dsc: no acceptable signature found dpkg-source: info: extracting xtb in xtb-6.7.1 dpkg-source: info: unpacking xtb_6.7.1.orig.tar.gz dpkg-source: info: unpacking xtb_6.7.1-3.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying skip-test-drive-tests.patch dpkg-source: info: applying meson.build-Fix-reproducible-builds-by-using-SOURCE_.patch dpkg-source: info: applying increase-test-tolerance.patch dpkg-source: info: applying drop_multicharge_dftd4_deps.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/3970955/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build/reproducible-path' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='arm64' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' DISTRIBUTION='forky' HOME='/root' HOST_ARCH='arm64' IFS=' ' INVOCATION_ID='dbd0d4153d7a4669961e79c4ed6ddb22' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='3970955' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/pbuilderrc_S79x --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/b1 --logfile b1/build.log xtb_6.7.1-3.dsc' SUDO_GID='109' SUDO_HOME='/var/lib/jenkins' SUDO_UID='104' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' _='/usr/bin/systemd-run' http_proxy='http://192.168.101.4:3128' I: uname -a Linux codethink04-arm64 6.12.43+deb13-cloud-arm64 #1 SMP Debian 6.12.43-1 (2025-08-27) aarch64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin I: user script /srv/workspace/pbuilder/3970955/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: arm64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: asciidoc-base, debhelper-compat (= 13), docbook-xml, docbook-xsl, gfortran, libmctc-lib-dev, libopenblas-dev, meson, pkgconf, xsltproc dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 20020 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on asciidoc-base; however: Package asciidoc-base is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on docbook-xml; however: Package docbook-xml is not installed. pbuilder-satisfydepends-dummy depends on docbook-xsl; however: Package docbook-xsl is not installed. pbuilder-satisfydepends-dummy depends on gfortran; however: Package gfortran is not installed. pbuilder-satisfydepends-dummy depends on libmctc-lib-dev; however: Package libmctc-lib-dev is not installed. pbuilder-satisfydepends-dummy depends on libopenblas-dev; however: Package libopenblas-dev is not installed. pbuilder-satisfydepends-dummy depends on meson; however: Package meson is not installed. pbuilder-satisfydepends-dummy depends on pkgconf; however: Package pkgconf is not installed. pbuilder-satisfydepends-dummy depends on xsltproc; however: Package xsltproc is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: asciidoc-base{a} asciidoc-common{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} docbook-xml{a} docbook-xsl{a} dwz{a} file{a} gettext{a} gettext-base{a} gfortran{a} gfortran-15{a} gfortran-15-aarch64-linux-gnu{a} gfortran-aarch64-linux-gnu{a} groff-base{a} intltool-debian{a} libarchive-zip-perl{a} libdebhelper-perl{a} libelf1t64{a} libexpat1{a} libffi8{a} libfile-stripnondeterminism-perl{a} libgcrypt20{a} libgfortran-15-dev{a} libgfortran5{a} libgpg-error0{a} libmagic-mgc{a} libmagic1t64{a} libmctc-lib-dev{a} libmctc-lib0{a} libopenblas-dev{a} libopenblas-pthread-dev{a} libopenblas0{a} libopenblas0-pthread{a} libpipeline1{a} libpkgconf3{a} libpython3-stdlib{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} libreadline8t64{a} libtool{a} libuchardet0{a} libunistring5{a} libxml2-16{a} libxml2-utils{a} libxslt1.1{a} m4{a} man-db{a} media-types{a} meson{a} netbase{a} ninja-build{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} python3{a} python3-autocommand{a} python3-inflect{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jaraco.text{a} python3-minimal{a} python3-more-itertools{a} python3-pkg-resources{a} python3-setuptools{a} python3-typeguard{a} python3-typing-extensions{a} python3-zipp{a} python3.13{a} python3.13-minimal{a} readline-common{a} sensible-utils{a} sgml-base{a} sgml-data{a} tzdata{a} xml-core{a} xsltproc{a} The following packages are RECOMMENDED but will NOT be installed: ca-certificates curl libarchive-cpio-perl libgpg-error-l10n libltdl-dev libmail-sendmail-perl lynx wget xmlto 0 packages upgraded, 83 newly installed, 0 to remove and 0 not upgraded. Need to get 107 MB of archives. After unpacking 518 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian forky/main arm64 libexpat1 arm64 2.7.2-1 [95.7 kB] Get: 2 http://deb.debian.org/debian forky/main arm64 libpython3.13-minimal arm64 3.13.7-1 [857 kB] Get: 3 http://deb.debian.org/debian forky/main arm64 python3.13-minimal arm64 3.13.7-1 [2001 kB] Get: 4 http://deb.debian.org/debian forky/main arm64 python3-minimal arm64 3.13.7-1 [27.2 kB] Get: 5 http://deb.debian.org/debian forky/main arm64 media-types all 13.0.0 [29.3 kB] Get: 6 http://deb.debian.org/debian forky/main arm64 netbase all 6.5 [12.4 kB] Get: 7 http://deb.debian.org/debian forky/main arm64 tzdata all 2025b-5 [260 kB] Get: 8 http://deb.debian.org/debian forky/main arm64 libffi8 arm64 3.5.2-2 [21.5 kB] Get: 9 http://deb.debian.org/debian forky/main arm64 readline-common all 8.3-3 [74.8 kB] Get: 10 http://deb.debian.org/debian forky/main arm64 libreadline8t64 arm64 8.3-3 [169 kB] Get: 11 http://deb.debian.org/debian forky/main arm64 libpython3.13-stdlib arm64 3.13.7-1 [1895 kB] Get: 12 http://deb.debian.org/debian forky/main arm64 python3.13 arm64 3.13.7-1 [761 kB] Get: 13 http://deb.debian.org/debian forky/main arm64 libpython3-stdlib arm64 3.13.7-1 [10.2 kB] Get: 14 http://deb.debian.org/debian forky/main arm64 python3 arm64 3.13.7-1 [28.3 kB] Get: 15 http://deb.debian.org/debian forky/main arm64 sensible-utils all 0.0.26 [27.0 kB] Get: 16 http://deb.debian.org/debian forky/main arm64 libmagic-mgc arm64 1:5.46-5 [338 kB] Get: 17 http://deb.debian.org/debian forky/main arm64 libmagic1t64 arm64 1:5.46-5 [103 kB] Get: 18 http://deb.debian.org/debian forky/main arm64 file arm64 1:5.46-5 [43.7 kB] Get: 19 http://deb.debian.org/debian forky/main arm64 gettext-base arm64 0.23.1-2+b1 [241 kB] Get: 20 http://deb.debian.org/debian forky/main arm64 libuchardet0 arm64 0.0.8-2 [69.0 kB] Get: 21 http://deb.debian.org/debian forky/main arm64 groff-base arm64 1.23.0-9 [1130 kB] Get: 22 http://deb.debian.org/debian forky/main arm64 bsdextrautils arm64 2.41.1-3 [98.1 kB] Get: 23 http://deb.debian.org/debian forky/main arm64 libpipeline1 arm64 1.5.8-1 [40.2 kB] Get: 24 http://deb.debian.org/debian forky/main arm64 man-db arm64 2.13.1-1 [1453 kB] Get: 25 http://deb.debian.org/debian forky/main arm64 asciidoc-common all 10.2.1-1 [104 kB] Get: 26 http://deb.debian.org/debian forky/main arm64 sgml-base all 1.31+nmu1 [10.9 kB] Get: 27 http://deb.debian.org/debian forky/main arm64 xml-core all 0.19 [20.1 kB] Get: 28 http://deb.debian.org/debian forky/main arm64 docbook-xsl all 1.79.2+dfsg-7 [1221 kB] Get: 29 http://deb.debian.org/debian forky/main arm64 libxml2-16 arm64 2.14.5+dfsg-0.2 [582 kB] Get: 30 http://deb.debian.org/debian forky/main arm64 libxml2-utils arm64 2.14.5+dfsg-0.2 [121 kB] Get: 31 http://deb.debian.org/debian forky/main arm64 libgpg-error0 arm64 1.55-2 [83.9 kB] Get: 32 http://deb.debian.org/debian forky/main arm64 libgcrypt20 arm64 1.11.2-2 [772 kB] Get: 33 http://deb.debian.org/debian forky/main arm64 libxslt1.1 arm64 1.1.43-0.2 [145 kB] Get: 34 http://deb.debian.org/debian forky/main arm64 xsltproc arm64 1.1.43-0.2 [43.5 kB] Get: 35 http://deb.debian.org/debian forky/main arm64 asciidoc-base all 10.2.1-1 [84.9 kB] Get: 36 http://deb.debian.org/debian forky/main arm64 m4 arm64 1.4.20-1 [316 kB] Get: 37 http://deb.debian.org/debian forky/main arm64 autoconf all 2.72-3.1 [494 kB] Get: 38 http://deb.debian.org/debian forky/main arm64 autotools-dev all 20240727.1 [60.2 kB] Get: 39 http://deb.debian.org/debian forky/main arm64 automake all 1:1.17-4 [862 kB] Get: 40 http://deb.debian.org/debian forky/main arm64 autopoint all 0.23.1-2 [770 kB] Get: 41 http://deb.debian.org/debian forky/main arm64 libdebhelper-perl all 13.26 [91.8 kB] Get: 42 http://deb.debian.org/debian forky/main arm64 libtool all 2.5.4-5 [540 kB] Get: 43 http://deb.debian.org/debian forky/main arm64 dh-autoreconf all 21 [12.2 kB] Get: 44 http://deb.debian.org/debian forky/main arm64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 45 http://deb.debian.org/debian forky/main arm64 libfile-stripnondeterminism-perl all 1.15.0-1 [19.9 kB] Get: 46 http://deb.debian.org/debian forky/main arm64 dh-strip-nondeterminism all 1.15.0-1 [8812 B] Get: 47 http://deb.debian.org/debian forky/main arm64 libelf1t64 arm64 0.193-3 [189 kB] Get: 48 http://deb.debian.org/debian forky/main arm64 dwz arm64 0.16-2 [100 kB] Get: 49 http://deb.debian.org/debian forky/main arm64 libunistring5 arm64 1.3-2 [453 kB] Get: 50 http://deb.debian.org/debian forky/main arm64 gettext arm64 0.23.1-2+b1 [1612 kB] Get: 51 http://deb.debian.org/debian forky/main arm64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 52 http://deb.debian.org/debian forky/main arm64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 53 http://deb.debian.org/debian forky/main arm64 debhelper all 13.26 [939 kB] Get: 54 http://deb.debian.org/debian forky/main arm64 sgml-data all 2.0.11+nmu1 [179 kB] Get: 55 http://deb.debian.org/debian forky/main arm64 docbook-xml all 4.5-13 [77.4 kB] Get: 56 http://deb.debian.org/debian forky/main arm64 libgfortran5 arm64 15.2.0-4 [371 kB] Get: 57 http://deb.debian.org/debian forky/main arm64 libgfortran-15-dev arm64 15.2.0-4 [411 kB] Get: 58 http://deb.debian.org/debian forky/main arm64 gfortran-15-aarch64-linux-gnu arm64 15.2.0-4 [76.9 MB] Get: 59 http://deb.debian.org/debian forky/main arm64 gfortran-15 arm64 15.2.0-4 [17.9 kB] Get: 60 http://deb.debian.org/debian forky/main arm64 gfortran-aarch64-linux-gnu arm64 4:15.2.0-4 [1280 B] Get: 61 http://deb.debian.org/debian forky/main arm64 gfortran arm64 4:15.2.0-4 [1428 B] Get: 62 http://deb.debian.org/debian forky/main arm64 libmctc-lib0 arm64 0.3.2-1 [83.5 kB] Get: 63 http://deb.debian.org/debian forky/main arm64 libmctc-lib-dev arm64 0.3.2-1 [114 kB] Get: 64 http://deb.debian.org/debian forky/main arm64 libopenblas0-pthread arm64 0.3.29+ds-3 [3557 kB] Get: 65 http://deb.debian.org/debian forky/main arm64 libopenblas0 arm64 0.3.29+ds-3 [42.7 kB] Get: 66 http://deb.debian.org/debian forky/main arm64 libopenblas-pthread-dev arm64 0.3.29+ds-3 [3748 kB] Get: 67 http://deb.debian.org/debian forky/main arm64 libopenblas-dev arm64 0.3.29+ds-3 [57.0 kB] Get: 68 http://deb.debian.org/debian forky/main arm64 libpkgconf3 arm64 1.8.1-4 [35.3 kB] Get: 69 http://deb.debian.org/debian forky/main arm64 ninja-build arm64 1.12.1-1+b1 [130 kB] Get: 70 http://deb.debian.org/debian forky/main arm64 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 71 http://deb.debian.org/debian forky/main arm64 python3-more-itertools all 10.8.0-1 [71.7 kB] Get: 72 http://deb.debian.org/debian forky/main arm64 python3-typing-extensions all 4.15.0-1 [92.4 kB] Get: 73 http://deb.debian.org/debian forky/main arm64 python3-typeguard all 4.4.4-1 [37.1 kB] Get: 74 http://deb.debian.org/debian forky/main arm64 python3-inflect all 7.5.0-1 [33.0 kB] Get: 75 http://deb.debian.org/debian forky/main arm64 python3-jaraco.context all 6.0.1-1 [8276 B] Get: 76 http://deb.debian.org/debian forky/main arm64 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 77 http://deb.debian.org/debian forky/main arm64 python3-pkg-resources all 78.1.1-0.1 [224 kB] Get: 78 http://deb.debian.org/debian forky/main arm64 python3-jaraco.text all 4.0.0-1 [11.4 kB] Get: 79 http://deb.debian.org/debian forky/main arm64 python3-zipp all 3.23.0-1 [11.0 kB] Get: 80 http://deb.debian.org/debian forky/main arm64 python3-setuptools all 78.1.1-0.1 [738 kB] Get: 81 http://deb.debian.org/debian forky/main arm64 meson all 1.9.0-1 [664 kB] Get: 82 http://deb.debian.org/debian forky/main arm64 pkgconf-bin arm64 1.8.1-4 [29.6 kB] Get: 83 http://deb.debian.org/debian forky/main arm64 pkgconf arm64 1.8.1-4 [26.1 kB] Fetched 107 MB in 1s (183 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20020 files and directories currently installed.) Preparing to unpack .../libexpat1_2.7.2-1_arm64.deb ... Unpacking libexpat1:arm64 (2.7.2-1) ... Selecting previously unselected package libpython3.13-minimal:arm64. Preparing to unpack .../libpython3.13-minimal_3.13.7-1_arm64.deb ... Unpacking libpython3.13-minimal:arm64 (3.13.7-1) ... Selecting previously unselected package python3.13-minimal. Preparing to unpack .../python3.13-minimal_3.13.7-1_arm64.deb ... Unpacking python3.13-minimal (3.13.7-1) ... Setting up libpython3.13-minimal:arm64 (3.13.7-1) ... Setting up libexpat1:arm64 (2.7.2-1) ... Setting up python3.13-minimal (3.13.7-1) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20354 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.13.7-1_arm64.deb ... Unpacking python3-minimal (3.13.7-1) ... Selecting previously unselected package media-types. Preparing to unpack .../1-media-types_13.0.0_all.deb ... Unpacking media-types (13.0.0) ... Selecting previously unselected package netbase. Preparing to unpack .../2-netbase_6.5_all.deb ... Unpacking netbase (6.5) ... Selecting previously unselected package tzdata. Preparing to unpack .../3-tzdata_2025b-5_all.deb ... Unpacking tzdata (2025b-5) ... Selecting previously unselected package libffi8:arm64. Preparing to unpack .../4-libffi8_3.5.2-2_arm64.deb ... Unpacking libffi8:arm64 (3.5.2-2) ... Selecting previously unselected package readline-common. Preparing to unpack .../5-readline-common_8.3-3_all.deb ... Unpacking readline-common (8.3-3) ... Selecting previously unselected package libreadline8t64:arm64. Preparing to unpack .../6-libreadline8t64_8.3-3_arm64.deb ... Adding 'diversion of /lib/aarch64-linux-gnu/libhistory.so.8 to /lib/aarch64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/aarch64-linux-gnu/libhistory.so.8.2 to /lib/aarch64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/aarch64-linux-gnu/libreadline.so.8 to /lib/aarch64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/aarch64-linux-gnu/libreadline.so.8.2 to /lib/aarch64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:arm64 (8.3-3) ... Selecting previously unselected package libpython3.13-stdlib:arm64. Preparing to unpack .../7-libpython3.13-stdlib_3.13.7-1_arm64.deb ... Unpacking libpython3.13-stdlib:arm64 (3.13.7-1) ... Selecting previously unselected package python3.13. Preparing to unpack .../8-python3.13_3.13.7-1_arm64.deb ... Unpacking python3.13 (3.13.7-1) ... Selecting previously unselected package libpython3-stdlib:arm64. Preparing to unpack .../9-libpython3-stdlib_3.13.7-1_arm64.deb ... Unpacking libpython3-stdlib:arm64 (3.13.7-1) ... Setting up python3-minimal (3.13.7-1) ... Selecting previously unselected package python3. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 21369 files and directories currently installed.) Preparing to unpack .../00-python3_3.13.7-1_arm64.deb ... Unpacking python3 (3.13.7-1) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../01-sensible-utils_0.0.26_all.deb ... Unpacking sensible-utils (0.0.26) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../02-libmagic-mgc_1%3a5.46-5_arm64.deb ... Unpacking libmagic-mgc (1:5.46-5) ... Selecting previously unselected package libmagic1t64:arm64. Preparing to unpack .../03-libmagic1t64_1%3a5.46-5_arm64.deb ... Unpacking libmagic1t64:arm64 (1:5.46-5) ... Selecting previously unselected package file. Preparing to unpack .../04-file_1%3a5.46-5_arm64.deb ... Unpacking file (1:5.46-5) ... Selecting previously unselected package gettext-base. Preparing to unpack .../05-gettext-base_0.23.1-2+b1_arm64.deb ... Unpacking gettext-base (0.23.1-2+b1) ... Selecting previously unselected package libuchardet0:arm64. Preparing to unpack .../06-libuchardet0_0.0.8-2_arm64.deb ... Unpacking libuchardet0:arm64 (0.0.8-2) ... Selecting previously unselected package groff-base. 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Selecting previously unselected package libopenblas0-pthread:arm64. Preparing to unpack .../50-libopenblas0-pthread_0.3.29+ds-3_arm64.deb ... Unpacking libopenblas0-pthread:arm64 (0.3.29+ds-3) ... Selecting previously unselected package libopenblas0:arm64. Preparing to unpack .../51-libopenblas0_0.3.29+ds-3_arm64.deb ... Unpacking libopenblas0:arm64 (0.3.29+ds-3) ... Selecting previously unselected package libopenblas-pthread-dev:arm64. Preparing to unpack .../52-libopenblas-pthread-dev_0.3.29+ds-3_arm64.deb ... Unpacking libopenblas-pthread-dev:arm64 (0.3.29+ds-3) ... Selecting previously unselected package libopenblas-dev:arm64. Preparing to unpack .../53-libopenblas-dev_0.3.29+ds-3_arm64.deb ... Unpacking libopenblas-dev:arm64 (0.3.29+ds-3) ... Selecting previously unselected package libpkgconf3:arm64. Preparing to unpack .../54-libpkgconf3_1.8.1-4_arm64.deb ... Unpacking libpkgconf3:arm64 (1.8.1-4) ... Selecting previously unselected package ninja-build. 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Selecting previously unselected package python3-jaraco.context. Preparing to unpack .../61-python3-jaraco.context_6.0.1-1_all.deb ... Unpacking python3-jaraco.context (6.0.1-1) ... Selecting previously unselected package python3-jaraco.functools. Preparing to unpack .../62-python3-jaraco.functools_4.1.0-1_all.deb ... Unpacking python3-jaraco.functools (4.1.0-1) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../63-python3-pkg-resources_78.1.1-0.1_all.deb ... Unpacking python3-pkg-resources (78.1.1-0.1) ... Selecting previously unselected package python3-jaraco.text. Preparing to unpack .../64-python3-jaraco.text_4.0.0-1_all.deb ... Unpacking python3-jaraco.text (4.0.0-1) ... Selecting previously unselected package python3-zipp. Preparing to unpack .../65-python3-zipp_3.23.0-1_all.deb ... Unpacking python3-zipp (3.23.0-1) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../66-python3-setuptools_78.1.1-0.1_all.deb ... Unpacking python3-setuptools (78.1.1-0.1) ... Selecting previously unselected package meson. Preparing to unpack .../67-meson_1.9.0-1_all.deb ... Unpacking meson (1.9.0-1) ... Selecting previously unselected package pkgconf-bin. Preparing to unpack .../68-pkgconf-bin_1.8.1-4_arm64.deb ... Unpacking pkgconf-bin (1.8.1-4) ... Selecting previously unselected package pkgconf:arm64. Preparing to unpack .../69-pkgconf_1.8.1-4_arm64.deb ... Unpacking pkgconf:arm64 (1.8.1-4) ... Setting up media-types (13.0.0) ... Setting up libpipeline1:arm64 (1.5.8-1) ... Setting up bsdextrautils (2.41.1-3) ... Setting up libgpg-error0:arm64 (1.55-2) ... Setting up libmagic-mgc (1:5.46-5) ... Setting up libarchive-zip-perl (1.68-1) ... Setting up libxml2-16:arm64 (2.14.5+dfsg-0.2) ... Setting up libdebhelper-perl (13.26) ... Setting up libmagic1t64:arm64 (1:5.46-5) ... Setting up gettext-base (0.23.1-2+b1) ... Setting up m4 (1.4.20-1) ... Setting up libgcrypt20:arm64 (1.11.2-2) ... Setting up file (1:5.46-5) ... Setting up ninja-build (1.12.1-1+b1) ... Setting up libelf1t64:arm64 (0.193-3) ... Setting up tzdata (2025b-5) ... Current default time zone: 'Etc/UTC' Local time is now: Mon Sep 22 09:24:38 UTC 2025. Universal Time is now: Mon Sep 22 09:24:38 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... Setting up libpkgconf3:arm64 (1.8.1-4) ... Setting up libunistring5:arm64 (1.3-2) ... Setting up autopoint (0.23.1-2) ... Setting up pkgconf-bin (1.8.1-4) ... Setting up libgfortran5:arm64 (15.2.0-4) ... Setting up autoconf (2.72-3.1) ... Setting up libffi8:arm64 (3.5.2-2) ... Setting up dwz (0.16-2) ... Setting up sensible-utils (0.0.26) ... Setting up libuchardet0:arm64 (0.0.8-2) ... Setting up libxslt1.1:arm64 (1.1.43-0.2) ... Setting up netbase (6.5) ... Setting up sgml-base (1.31+nmu1) ... Setting up readline-common (8.3-3) ... Setting up automake (1:1.17-4) ... update-alternatives: using /usr/bin/automake-1.17 to provide /usr/bin/automake (automake) in auto mode Setting up libfile-stripnondeterminism-perl (1.15.0-1) ... Setting up gettext (0.23.1-2+b1) ... Setting up libopenblas0-pthread:arm64 (0.3.29+ds-3) ... update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so.3 to provide /usr/lib/aarch64-linux-gnu/liblapack.so.3 (liblapack.so.3-aarch64-linux-gnu) in auto mode update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas-pthread/libopenblas.so.0 to provide /usr/lib/aarch64-linux-gnu/libopenblas.so.0 (libopenblas.so.0-aarch64-linux-gnu) in auto mode Setting up libtool (2.5.4-5) ... Setting up xsltproc (1.1.43-0.2) ... Setting up libgfortran-15-dev:arm64 (15.2.0-4) ... Setting up pkgconf:arm64 (1.8.1-4) ... Setting up intltool-debian (0.35.0+20060710.6) ... Setting up dh-autoreconf (21) ... Setting up gfortran-15-aarch64-linux-gnu (15.2.0-4) ... Setting up libmctc-lib0:arm64 (0.3.2-1) ... Setting up libreadline8t64:arm64 (8.3-3) ... Setting up dh-strip-nondeterminism (1.15.0-1) ... Setting up libopenblas0:arm64 (0.3.29+ds-3) ... Setting up groff-base (1.23.0-9) ... Setting up xml-core (0.19) ... Setting up gfortran-aarch64-linux-gnu (4:15.2.0-4) ... Setting up libxml2-utils (2.14.5+dfsg-0.2) ... Setting up libpython3.13-stdlib:arm64 (3.13.7-1) ... Setting up gfortran-15 (15.2.0-4) ... Setting up libpython3-stdlib:arm64 (3.13.7-1) ... Setting up libopenblas-pthread-dev:arm64 (0.3.29+ds-3) ... update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so to provide /usr/lib/aarch64-linux-gnu/libblas.so (libblas.so-aarch64-linux-gnu) in auto mode update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so to provide /usr/lib/aarch64-linux-gnu/liblapack.so (liblapack.so-aarch64-linux-gnu) in auto mode update-alternatives: using /usr/lib/aarch64-linux-gnu/openblas-pthread/libopenblas.so to provide /usr/lib/aarch64-linux-gnu/libopenblas.so (libopenblas.so-aarch64-linux-gnu) in auto mode Setting up libmctc-lib-dev (0.3.2-1) ... Setting up python3.13 (3.13.7-1) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up python3 (3.13.7-1) ... Setting up python3-zipp (3.23.0-1) ... Setting up python3-autocommand (2.2.2-3) ... Setting up man-db (2.13.1-1) ... Not building database; man-db/auto-update is not 'true'. Setting up gfortran (4:15.2.0-4) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Setting up asciidoc-common (10.2.1-1) ... Setting up libopenblas-dev:arm64 (0.3.29+ds-3) ... Setting up python3-typing-extensions (4.15.0-1) ... Setting up python3-more-itertools (10.8.0-1) ... Setting up python3-jaraco.functools (4.1.0-1) ... Setting up python3-jaraco.context (6.0.1-1) ... Setting up python3-typeguard (4.4.4-1) ... Setting up debhelper (13.26) ... Setting up python3-inflect (7.5.0-1) ... Setting up python3-jaraco.text (4.0.0-1) ... Setting up python3-pkg-resources (78.1.1-0.1) ... Setting up python3-setuptools (78.1.1-0.1) ... Setting up meson (1.9.0-1) ... Processing triggers for libc-bin (2.41-12) ... Processing triggers for sgml-base (1.31+nmu1) ... Setting up docbook-xsl (1.79.2+dfsg-7) ... Setting up sgml-data (2.0.11+nmu1) ... Setting up asciidoc-base (10.2.1-1) ... Processing triggers for sgml-base (1.31+nmu1) ... Setting up docbook-xml (4.5-13) ... Processing triggers for sgml-base (1.31+nmu1) ... Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps I: Building the package I: Running cd /build/reproducible-path/xtb-6.7.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.7.1-3_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.1-3 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Andrius Merkys dpkg-source --before-build . dpkg-buildpackage: info: host architecture arm64 debian/rules clean dh clean --buildsystem meson --no-parallel dh_auto_clean -O--buildsystem=meson -O--no-parallel dh_autoreconf_clean -O--buildsystem=meson -O--no-parallel dh_clean -O--buildsystem=meson -O--no-parallel debian/rules binary dh binary --buildsystem meson --no-parallel dh_update_autotools_config -O--buildsystem=meson -O--no-parallel dh_autoreconf -O--buildsystem=meson -O--no-parallel dh_auto_configure -O--buildsystem=meson -O--no-parallel cd obj-aarch64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 meson setup .. --wrap-mode=nodownload --buildtype=plain --prefix=/usr --sysconfdir=/etc --localstatedir=/var --libdir=lib/aarch64-linux-gnu -Dpython.bytecompile=-1 The Meson build system Version: 1.9.0 Source dir: /build/reproducible-path/xtb-6.7.1 Build dir: /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu Build type: native build Project name: xtb Project version: 6.7.1 Fortran compiler for the host machine: gfortran (gcc 15.2.0 "GNU Fortran (Debian 15.2.0-4) 15.2.0") Fortran linker for the host machine: gfortran ld.bfd 2.45 C compiler for the host machine: cc (gcc 15.2.0 "cc (Debian 15.2.0-4) 15.2.0") C linker for the host machine: cc ld.bfd 2.45 Host machine cpu family: aarch64 Host machine cpu: aarch64 Program git found: NO Program python3 found: YES (/usr/bin/python3) WARNING: You should add the boolean check kwarg to the run_command call. It currently defaults to false, but it will default to true in meson 2.0. See also: https://github.com/mesonbuild/meson/issues/9300 Configuring xtb_version.fh using configuration Found pkg-config: YES (/usr/bin/pkg-config) 1.8.1 Run-time dependency lapack found: YES 0.3.29+ds Run-time dependency blas found: YES 0.3.29+ds Run-time dependency OpenMP found: YES 4.5 Run-time dependency threads found: YES Run-time dependency mctc-lib found: YES 0.3.2 Did not find CMake 'cmake' Found CMake: NO Run-time dependency tblite found: NO (tried pkgconfig and cmake) Looking for a fallback subproject for the dependency tblite Automatic wrap-based subproject downloading is disabled Subproject tblite is buildable: NO (disabling) Dependency tblite from subproject tblite found: NO (subproject failed to configure) Run-time dependency cpx found: NO (tried pkgconfig and cmake) Looking for a fallback subproject for the dependency cpx Automatic wrap-based subproject downloading is disabled Subproject cpx is buildable: NO (disabling) Dependency cpx from subproject cpx found: NO (subproject failed to configure) Program asciidoctor found: NO 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: NO (tried pkgconfig and cmake) Looking for a fallback subproject for the dependency test-drive Automatic wrap-based subproject downloading is disabled Subproject test-drive is buildable: NO (disabling) Dependency test-drive from subproject test-drive found: NO (subproject failed to configure) Build targets in project: 4 xtb 6.7.1 Subprojects cpx : NO Automatic wrap-based subproject downloading is disabled tblite : NO Automatic wrap-based subproject downloading is disabled test-drive : NO Automatic wrap-based subproject downloading is disabled User defined options buildtype : plain libdir : lib/aarch64-linux-gnu localstatedir : /var prefix : /usr python.bytecompile: -1 sysconfdir : /etc wrap_mode : nodownload Found ninja-1.12.1 at /usr/bin/ninja dh_auto_build -O--buildsystem=meson -O--no-parallel cd obj-aarch64-linux-gnu && LC_ALL=C.UTF-8 ninja -j1 -v [1/351] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.json libxtb.so.6.7.1.p/xtb.dat [2/351] /usr/bin/meson --internal depaccumulate libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/depscan.json [3/351] /usr/bin/meson --internal depscan libxtb.a.p/depscan.json libxtb.a.p/xtb.dat [4/351] /usr/bin/meson --internal depscan xtb.p/depscan.json xtb.p/xtb.dat [5/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [6/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [7/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/dipro/fragment.f90:38:16: 38 | real(wp) :: xsum | 1~~~ Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] [8/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [9/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [10/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [11/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [12/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [13/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [14/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [15/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [16/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [17/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [18/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [19/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [20/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [21/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [22/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [23/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [24/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [25/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [26/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [27/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [28/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [29/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [30/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [31/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [32/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/mctc/resize.f90:121:23: 121 | integer :: length, order, currentLength | 1~~~~ Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] [33/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [34/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [35/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [36/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [37/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [38/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [39/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [40/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [41/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [42/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [43/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [44/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [45/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [46/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [47/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [48/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [49/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [50/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [51/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [52/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/mctc/mctc_filetools.f90:140:36: 140 | character(len=:),allocatable :: tmp | 1~~ Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [53/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [54/351] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -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 [55/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [56/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [57/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [58/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [59/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [60/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [61/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [62/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/ptb/data.f90:277:37: 277 | subroutine writeInfo(self, unit, num) | 1~~ Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] [63/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [64/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [65/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [66/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [67/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [68/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [69/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [70/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [71/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [72/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [73/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [74/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] ../src/solv/ddcosmo/solver.f90:241:35: 241 | call makeb(n, nmat, ndiis, e, b) | ^ Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] ../src/solv/ddcosmo/solver.f90:93:66: 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^~~~~~~~~~ note: ‘bmat.dim[0].ubound’ was declared here ../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: 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) | ^ Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] ../src/solv/ddcosmo/solver.f90:93:52: 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^~~~~~~~~~~~ note: ‘e_diis.dim[0].ubound’ was declared here ../src/solv/ddcosmo/solver.f90:140:56: 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) | ^ Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] ../src/solv/ddcosmo/solver.f90:93:52: 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^~~~~~~~~~~~ note: ‘e_diis.dim[1].stride’ was declared here ../src/solv/ddcosmo/solver.f90:208:36: 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) | ^ Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] ../src/solv/ddcosmo/solver.f90:93:52: 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^~~~~~~~~~~~ note: ‘e_diis.dim[1].ubound’ was declared here [75/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] ../src/solv/born.f90:305:48: 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 | ^ Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] ../src/solv/born.f90:141:37: 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^~ note: ‘r1’ was declared here [76/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/solv/cm5.f90:34:22: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1~~~ Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] [77/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [78/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [79/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [80/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [81/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/solv/input.F90:96:0: 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] [82/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [83/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [84/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [85/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [86/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [87/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [88/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [89/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [90/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [91/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/type/environment.f90:236:1: 236 | 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.f90:245:15: 245 | logical :: isError0 | 1~~~~~~~ Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] ../src/type/environment.f90:187:15: 187 | integer :: iLog | 1~~~ Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] [92/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [93/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [94/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [95/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [96/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [97/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [98/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [99/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [100/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [101/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [102/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [103/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/mctc/math.f90:171:17: 171 | integer i, j | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] [104/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [105/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/mctc/mctc_init.F90:21:7: 21 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [106/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [107/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [108/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [109/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [110/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [111/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [112/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [113/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [114/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [115/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [116/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [117/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [118/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [119/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/solv/model.f90:187:15: 187 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [120/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [121/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [122/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [123/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [124/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [125/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [126/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [127/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [128/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [129/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [130/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [131/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [132/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [133/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:82:45: 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) | ^ Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] ../src/anharmlib.f90:34:21: 34 | integer i,j,k,kk,mem,it1,it2,icall | ^~~ note: ‘mem’ was declared here [134/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [135/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [136/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [137/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [138/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [139/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [140/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [141/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [142/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:261:45: 261 | x_wert = x_wert + x_schritt*e2(i) | ^ Warning: ‘x_wert’ may be used uninitialized [-Wmaybe-uninitialized] ../src/cqpath.f90:151:13: 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^~~~~~ note: ‘x_wert’ was declared here [143/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [144/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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:54:66: 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^~~~~~~ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] ../src/david.f:379:66: 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^~~~~~~ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] [145/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [146/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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:350:16: 350 | IF (E2(M) .LE. C) GO TO 40 | ^ Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] ../src/drsp.f:347:10: 347 | C = B * B | ^ note: ‘c’ was declared here [147/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/elem.f90:48:8: 48 | do j=1,l | ^ Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] ../src/elem.f90:45:28: 45 | if(key1(i:i).ne.' ') L=i | ^ note: ‘l’ was declared here [148/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [149/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [150/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [151/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [152/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [153/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [154/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [155/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [156/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [157/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/ifind.f90:33:18: 33 | end function ifind | ^ Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] ../src/ifind.f90:22:14: 22 | integer i,mem | ^~~ note: ‘mem’ was declared here [158/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [159/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [160/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [161/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [162/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [163/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [164/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [165/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [166/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [167/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:41:17: 41 | nvar=highest-6 | ^ Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] ../src/locmode.f90:29:44: 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^~~~~~~ note: ‘highest’ was declared here [168/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [169/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [170/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [171/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [172/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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) [173/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [174/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [175/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [176/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:566:63: 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) | ^ Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/molecule.f90:571:37: 571 | pure elemental integer function ncore(at) | ^ note: ‘__result_ncore’ was declared here [177/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [178/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [179/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [180/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [181/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [182/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [183/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [184/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:50:7: 50 | if (error /= 0) then | ^ Warning: ‘error’ is used uninitialized [-Wuninitialized] ../src/io/reader/genformat.f90:45:15: 45 | integer :: error, ndim, ii, jj, jbatch, iline | ^~~~~ note: ‘error’ declared here [185/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [186/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [187/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [188/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [189/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [190/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [191/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [192/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/type/calculator.f90:179:66: 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 | ^ Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/calculator.f90:141:30: 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ note: ‘alphar[0]’ was declared here ../src/type/calculator.f90:180:66: 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 | ^ Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/calculator.f90:141:30: 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ note: ‘alphar[3]’ was declared here ../src/type/calculator.f90:181:66: 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 | ^ Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/calculator.f90:141:30: 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ note: ‘alphar[4]’ was declared here ../src/type/calculator.f90:182:66: 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 | ^ Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/calculator.f90:141:30: 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ note: ‘alphar[6]’ was declared here ../src/type/calculator.f90:183:66: 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 | ^ Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/calculator.f90:141:30: 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ note: ‘alphar[7]’ was declared here ../src/type/calculator.f90:184:66: 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 | ^ Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] ../src/type/calculator.f90:141:30: 141 | real(wp) :: alphal(3, 3), alphar(3, 3) | ^~~~~~~~~~~~ note: ‘alphar[8]’ was declared here [193/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [194/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [195/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [196/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:306:17: 306 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then | ^ Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] ../src/gfnff/neighbor.f90:154:19: 154 | real(wp) :: sh | ^~ note: ‘sh’ was declared here [197/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [198/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:184:21: 184 | if(neigh%nbf(k,i,iTr).ne.im)then ! all neighbors that are not the metal im | ^ Warning: ‘im’ may be used uninitialized [-Wmaybe-uninitialized] ../src/gfnff/gfnff_ini2.f90:60:24: 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^~ note: ‘im’ was declared here [199/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:805:22: 805 | & .and.nbnbk.gt.1) then | ^ Warning: ‘atnb’ may be used uninitialized [-Wmaybe-uninitialized] ../src/gfnff/gfnff_eg.f90:175:66: 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^~~~ note: ‘atnb’ was declared here [200/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/type/coulomb.f90:177:15: 177 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [201/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/coulomb/gaussian.f90:145:15: 145 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [202/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/coulomb/klopmanohno.f90:198:15: 198 | logical :: exitRun | 1~~~~~~ Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] [203/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/xtb/dispersion.f90:80:28: 80 | integer, allocatable :: itbl(:) | 1~~~~~~ Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] [204/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [205/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [206/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [207/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [208/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/xtb/repulsion.F90:186:35: 186 | real(wp) :: alpha, zeff, kExp, cutoff2 | 1~~~~~~ Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] [209/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [210/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [211/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [212/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [213/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [214/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [215/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [216/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [217/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [218/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [219/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/generate_wsc.f90:32:22: 32 | integer :: ii,jj,ich | 1~~ Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [220/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [221/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [222/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [223/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] ../src/model_hessian.f90:494:19: 494 | if (ij.le.kl) cycle torsion_lAt | ^ Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] ../src/model_hessian.f90:464:33: 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^~ note: ‘kl’ was declared here [224/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/pqn.f90:60:18: 60 | end function ncore | ^ Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] ../src/pqn.f90:37:37: 37 | pure elemental integer function ncore(at) | ^ note: ‘__result_ncore’ was declared here [225/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [226/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [227/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [228/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/qsort.f90:69:21: 69 | integer :: i, j, ii | 1~ Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] [229/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/readl2.f90:74:12: 74 | integer i,e,ty | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] [230/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/readl.f90:121:5: 121 | 61 continue | 1 Warning: Label 61 at (1) defined but not used [-Wunused-label] [231/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [232/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [233/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [234/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/scanparam.f90:121:34: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1~ Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] [235/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/setparam.f90:210:23: 210 | integer,private :: idum | 1~~~ Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] [236/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/freq/io.f90:81:27: 81 | character(len=5) :: adum | 1~~~ Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] [237/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [238/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/gfnff/gfnff_setup.f90:52:25: 52 | logical :: ex | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [239/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [240/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [241/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [242/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [243/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [244/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [245/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [246/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [247/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [248/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [249/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [250/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [251/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [252/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [253/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [254/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [255/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [256/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [257/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:141:46: 141 | open(unit, file=metavar%fname, iostat=stat) | ^ Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] ../src/metadynamic.f90:126:37: 126 | integer :: ii, nn, mm, cc, stat, unit | ^~~~ note: ‘unit’ declared here [258/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/read_gfn_param.f90:30:35: 30 | (env, iunit,globpar,xtbData,initialize) | 1~~~~~~~~~ Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] [259/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [260/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [261/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [262/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:712:64: 712 | g_xyz(ixyz) = g_xyz(ixyz)+stmp+dtmp+qtmp | ^ Warning: ‘stmp’ may be used uninitialized [-Wmaybe-uninitialized] ../src/xtb/hamiltonian.f90:614:13: 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^~~~ note: ‘stmp’ was declared here [263/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [264/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [265/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:89:15: 89 | if(at(jmin).eq.1) then | ^ Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] ../src/shake_module.f90:53:27: 53 | integer :: iat,jat,i,j,jmin | ^~~~ note: ‘jmin’ was declared here [266/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:64:11: 64 | ex=xsave | ^ Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] ../src/shiftlp.f90:25:45: 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^~~~~ note: ‘xsave’ was declared here ../src/shiftlp.f90:65:11: 65 | ey=ysave | ^ Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] ../src/shiftlp.f90:25:51: 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^~~~~ note: ‘ysave’ was declared here ../src/shiftlp.f90:66:11: 66 | ez=zsave | ^ Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] ../src/shiftlp.f90:25:57: 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^~~~~ note: ‘zsave’ was declared here [267/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [268/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [269/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [270/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [271/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/spline3.f90:151:24: 151 | integer ( kind = 4 ) info | 1~~~ Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] [272/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [273/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [274/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [275/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [276/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [277/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [278/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [279/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:1198:80: 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk | ^ Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] ../src/constr.f90:1184:13: 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^~~~ note: ‘d2ij’ was declared here ../src/constr.f90:1198:80: 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk | ^ Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] ../src/constr.f90:1184:23: 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^~~~ note: ‘d2ik’ was declared here ../src/constr.f90:1198:80: 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk | ^ Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] ../src/constr.f90:1184:18: 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^~~~ note: ‘d2jk’ was declared here [280/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:633:15: 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes | ^ Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] ../src/dynamic.f90:196:28: 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^~~~~~~~~~~ note: ‘intgeo.dim[1].stride’ was declared here ../src/dynamic.f90:633:15: 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes | ^ Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/dynamic.f90:196:28: 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^~~~~~~~~~~ note: ‘intgeo.offset’ was declared here [281/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [282/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [283/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [284/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [285/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [286/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:504:6: 504 | if(nl.lt.2)then | ^ Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] ../src/extern/turbomole.f90:467:25: 467 | integer n, iunit, i, nl, j, nn | ^~ note: ‘nl’ was declared here [287/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:161:71: 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) | ^ Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] ../src/extern/driver.f90:268:24: 268 | end subroutine writeInfo | ^ note: ‘.extension’ was declared here [288/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [289/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [290/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:890:31: 890 | real(wp),allocatable :: rab_solu_solv(:) | ^~~~~~~~~~~~~~~~ Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_energy.f90:157:63: 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang | ^ Warning: ‘rab_solu_solv.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_energy.f90:83:31: 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^~~~~~~~~~~~~~~~~~ note: ‘rab_solu_solv.offset’ was declared here ../src/iff/iff_energy.f90:157:63: 157 | rab_solu_solv (counter,j) = sqrt(r2)*autoang | ^ Warning: ‘rab_solu_solv.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_energy.f90:83:31: 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^~~~~~~~~~~~~~~~~~ note: ‘rab_solu_solv.dim[0].ubound’ was declared here ../src/iff/iff_energy.f90:341:40: 341 | & + (directedset%val(1)/2)) | ^ Warning: ‘rab_solu_solv.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_energy.f90:83:31: 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^~~~~~~~~~~~~~~~~~ note: ‘rab_solu_solv.dim[1].ubound’ was declared here [291/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [292/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:102:33: 102 | end function checkEnvironment_api | ^ Warning: ‘status’ may be used uninitialized [-Wmaybe-uninitialized] ../src/api/environment.f90:82:50: 82 | function checkEnvironment_api(venv) result(status) & | ^ note: ‘status’ was declared here [293/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/api/molecule.f90:124:16: 124 | real(wp) :: latvecs(3, 3) | 1~~~~~~~~~~~~ Warning: Unused variable ‘latvecs’ declared at (1) [-Wunused-variable] [294/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [295/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [296/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [297/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [298/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [299/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] ../src/iff/iff_lmo.f90:527:34: 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then | ^ Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_lmo.f90:506:36: 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH | ^~~~~~ note: ‘yxdist’ was declared here ../src/iff/iff_lmo.f90:549:33: 549 | YL3 = YL2*COSTH - ZL1*SINTH | ^ Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_lmo.f90:506:44: 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH | ^~~~~ note: ‘costh’ was declared here ../src/iff/iff_lmo.f90:548:33: 548 | YI3 = YI2*COSTH - ZI1*SINTH | ^ Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_lmo.f90:504:34: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^~~ note: ‘yi2’ was declared here ../src/iff/iff_lmo.f90:549:33: 549 | YL3 = YL2*COSTH - ZL1*SINTH | ^ Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_lmo.f90:504:44: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^~~ note: ‘yl2’ was declared here ../src/iff/iff_lmo.f90:567:33: 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then | ^ Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_lmo.f90:504:19: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^~~ note: ‘xi2’ was declared here ../src/iff/iff_lmo.f90:563:33: 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then | ^ Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_lmo.f90:504:29: 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^~~ note: ‘xl2’ was declared here [300/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [301/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [302/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:852:36: 852 | write(env%unit,'(1x,"("f7.2"%)")') (depred-echng)/echng*100 | 1 Warning: Legacy Extension: Missing comma in FORMAT string at (1) ../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] [303/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [304/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:1320:70: 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed | ^ Warning: ‘lat_apar’ may be used uninitialized [-Wmaybe-uninitialized] ../src/relaxation_engine.f90:1227:16: 1227 | real(wp) :: lat_apar | ^~~~~~~~ note: ‘lat_apar’ was declared here ../src/relaxation_engine.f90:1320:70: 1320 | & - lat_apar * lat_gradient/lat_gnorm * lat_speed | ^ Warning: ‘lat_gnorm’ may be used uninitialized [-Wmaybe-uninitialized] ../src/relaxation_engine.f90:1223:16: 1223 | real(wp) :: lat_gnorm | ^~~~~~~~~ note: ‘lat_gnorm’ was declared here ../src/relaxation_engine.f90:1330:50: 1330 | lat_time_step = lat_time_step*opt%fdec | ^ Warning: ‘lat_time_step’ may be used uninitialized [-Wmaybe-uninitialized] ../src/relaxation_engine.f90:1226:16: 1226 | real(wp) :: lat_time_step | ^~~~~~~~~~~~~ note: ‘lat_time_step’ was declared here ../src/relaxation_engine.f90:524:34: 524 | if (avconv%nlog > 0 .and. pr) then | ^ Warning: ‘pr’ may be used uninitialized [-Wmaybe-uninitialized] ../src/relaxation_engine.f90:452:15: 452 | logical :: pr | ^~ note: ‘pr’ declared here [305/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [306/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [307/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] ../src/bias_path.f90:746:20: 746 | y2(i) = y_wert | ^ Warning: ‘y_wert’ may be used uninitialized [-Wmaybe-uninitialized] ../src/bias_path.f90:737:13: 737 | real(wp) y_wert | ^~~~~~ note: ‘y_wert’ was declared here [308/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [309/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [310/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [311/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/scan_driver.f90:55:16: 55 | logical :: exist | 1~~~~ Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [312/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [313/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [314/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [315/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [316/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [317/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/topology.f90:137:15: 137 | integer :: iat, neigh | 1~~ Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] [318/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [319/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [320/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [321/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:1567:12: 1567 | return | ^ Warning: ‘chrg_model’ may be used uninitialized [-Wmaybe-uninitialized] ../src/oniom.f90:1523:64: 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) | ^ note: ‘chrg_model’ was declared here [322/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [323/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [324/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [325/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [326/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:656:16: 656 | if (rprob(1)*au .lt. bestsofar) then | ^ Warning: ‘bestsofar’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:124:60: 124 | real(wp) :: found_tmp(6), displ(6), c2(3, n2), f(6), bestsofar | ^~~~~~~~~ note: ‘bestsofar’ was declared here ../src/docking/search_nci.f90:241:60: 241 | call newCalculator(env, comb, calc, fnv, restart, acc) | ^ Warning: ‘.fnv’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:1040:27: 1040 | end subroutine sortxyz_e | ^ note: ‘.fnv’ was declared here ../src/docking/search_nci.f90:937:64: 937 | xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k) | ^ Warning: ‘xyz_pocket.offset’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:170:32: 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^~~~~~~~~~~~~~~~~~~ note: ‘xyz_pocket.offset’ was declared here ../src/docking/search_nci.f90:937:64: 937 | xyz_opt(i, j, n_opt + k) = xyz_pocket(i, j, k) | ^ Warning: ‘xyz_pocket.dim[2].stride’ may be used uninitialized [-Wmaybe-uninitialized] ../src/docking/search_nci.f90:170:32: 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^~~~~~~~~~~~~~~~~~~ note: ‘xyz_pocket.dim[2].stride’ was declared here [327/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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.f90:230:37: 230 | set%mode_extrun = extrun_tmp | ^ Warning: ‘extrun_tmp’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_prepare.f90:120:18: 120 | integer :: extrun_tmp | ^~~~~~~~~~ note: ‘extrun_tmp’ was declared here ../src/iff/iff_prepare.f90:231:34: 231 | set%newdisp = newdisp_tmp | ^ Warning: ‘newdisp_tmp’ may be used uninitialized [-Wmaybe-uninitialized] ../src/iff/iff_prepare.f90:122:18: 122 | logical :: newdisp_tmp | ^~~~~~~~~~~ note: ‘newdisp_tmp’ was declared here [328/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [329/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [330/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [331/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [332/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../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] [333/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [334/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 ../src/zmatpr.f90:29:16: 29 | logical :: ex | 1~ Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] [335/351] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -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 [336/351] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -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 ; | ^ [337/351] /usr/bin/meson --internal depaccumulate xtb.p/depscan.dd xtb.p/depscan.json libxtb.a.p/depscan.json [338/351] 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 [339/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [340/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_dock.f90.o -c ../src/prog/dock.f90 ../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] [341/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_info.f90.o -c ../src/prog/info.f90 [342/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90 ../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.f90:111:25: 111 | call reader%open(born) | ^ Warning: ‘.born’ may be used uninitialized [-Wmaybe-uninitialized] ../src/prog/irmod.f90:240:21: 240 | end subroutine preigf | ^ note: ‘.born’ was declared here [343/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_main.F90.o -c ../src/prog/main.F90 ../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.F90:910:48: 910 | vomega = (ip + ea)**2 / (8 * (ip - ea)) | ^ Warning: ‘ip’ may be used uninitialized [-Wmaybe-uninitialized] ../src/prog/main.F90:196:23: 196 | real(wp) :: ea, ip | ^~ note: ‘ip’ was declared here [344/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 [345/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 ../src/prog/thermo.f90:23:7: 23 | use xtb_mctc_timings | 1 Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [346/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_topology.f90.o -c ../src/prog/topology.f90 ../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] [347/351] gfortran -Ilibxtb.a.p -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_primary.f90.o -c ../src/prog/primary.f90 [348/351] cc -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/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -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 [349/351] 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/aarch64-linux-gnu/15 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/15/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/15/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/aarch64-linux-gnu/libmctc-lib.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libgfortran.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libgfortran.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /usr/lib/gcc/aarch64-linux-gnu/15/libgomp.so: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libm.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libmvec.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/aarch64-linux-gnu/libc.so.6: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. /lib/ld-linux-aarch64.so.1: warning: GCS is required by -z gcs, but this shared library lacks the necessary property note. The dynamic loader might not enable GCS or refuse to load the program unless all the shared library dependencies have the GCS marking. [350/351] 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/aarch64-linux-gnu/15 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/15/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/15/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group [351/351] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/aarch64-linux-gnu/15 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/15/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/15/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/15/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/aarch64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/aarch64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/aarch64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/aarch64-linux-gnu/libmctc-lib.so -fopenmp -lgfortran -lm -Wl,--end-group debian/rules execute_after_dh_auto_build make[1]: Entering directory '/build/reproducible-path/xtb-6.7.1' cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/reproducible-path/xtb-6.7.1' dh_auto_test -O--buildsystem=meson -O--no-parallel cd obj-aarch64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=1 meson test --verbose ninja: Entering directory `/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu' ninja: no work to do. 1/1 C API RUNNING >>> ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MALLOC_PERTURB_=219 XTBPATH=/build/reproducible-path/xtb-6.7.1 LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MESON_TEST_ITERATION=1 /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/test/api/xtb_c_test ――――――――――――――――――――――――――――――――――――― ✀ ――――――――――――――――――――――――――――――――――――― Error message is: -1- xtb_api_getEnergy: Energy is not available in results$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ................................................... : SETUP : :.................................................: : # basis functions 16 : : # atomic orbitals 16 : : # shells 10 : : # electrons 16 : : max. iterations 30 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -8.5751247 -0.857512E+01 0.758E+00 7.14 0.0 T 2 -8.5780139 -0.288925E-02 0.460E+00 7.07 1.0 T 3 -8.5113340 0.666800E-01 0.336E+00 7.19 1.0 T 4 -8.5854117 -0.740777E-01 0.280E-01 6.99 1.0 T 5 -8.5855697 -0.158067E-03 0.650E-02 7.00 1.0 T 6 -8.5855729 -0.317082E-05 0.337E-02 7.00 1.1 T 7 -8.5855734 -0.503275E-06 0.578E-03 7.00 6.5 T 8 -8.5855735 -0.305481E-07 0.717E-04 7.00 52.7 T 9 -8.5855735 -0.177270E-09 0.154E-04 7.00 245.1 T *** convergence criteria satisfied after 9 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6093963 -16.5825 2 2.0000 -0.5889540 -16.0263 3 2.0000 -0.5171120 -14.0713 4 2.0000 -0.4870094 -13.2522 5 2.0000 -0.4870094 -13.2522 6 2.0000 -0.4676044 -12.7242 7 2.0000 -0.3999353 -10.8828 8 2.0000 -0.3999353 -10.8828 (HOMO) 9 -0.1426685 -3.8822 (LUMO) 10 -0.1426685 -3.8822 11 0.0573859 1.5616 12 0.1763566 4.7989 13 0.2249542 6.1213 ... ... ... 16 1.4062742 38.2667 ------------------------------------------------------------- HL-Gap 0.2572668 Eh 7.0006 eV Fermi-level -0.2713019 Eh -7.3825 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.004 sec ( 4.475%) Dispersion ... 0 min, 0.005 sec ( 5.971%) classical contributions ... 0 min, 0.011 sec ( 12.567%) integral evaluation ... 0 min, 0.011 sec ( 11.940%) iterations ... 0 min, 0.046 sec ( 51.770%) molecular gradient ... 0 min, 0.011 sec ( 11.754%) printout ... 0 min, 0.001 sec ( 1.221%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -8.382479384673 Eh :: :: gradient norm 0.011544410025 Eh/a0 :: :: HOMO-LUMO gap 7.000586752322 eV :: ::.................................................:: :: SCC energy -8.585573424213 Eh :: :: -> isotropic ES 0.002727952569 Eh :: :: -> anisotropic ES 0.000665765415 Eh :: :: -> anisotropic XC 0.011378437495 Eh :: :: -> dispersion -0.002193021845 Eh :: :: repulsion energy 0.203094039539 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ................................................... : SETUP : :.................................................: : # basis functions 16 : : # atomic orbitals 16 : : # shells 10 : : # electrons 16 : : max. iterations 30 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -8.5869381 -0.858694E+01 0.197E-01 6.98 0.0 T 2 -8.5869491 -0.110251E-04 0.120E-01 6.98 1.0 T 3 -8.5870073 -0.582123E-04 0.775E-02 6.99 1.0 T 4 -8.5870326 -0.253142E-04 0.132E-02 6.99 2.9 T 5 -8.5870327 -0.103538E-06 0.167E-03 6.98 22.6 T 6 -8.5870327 -0.267466E-08 0.799E-04 6.98 47.3 T 7 -8.5870327 -0.420227E-09 0.519E-05 6.98 728.9 T *** convergence criteria satisfied after 7 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6069316 -16.5154 2 2.0000 -0.5865058 -15.9596 3 2.0000 -0.5149082 -14.0114 4 2.0000 -0.4818237 -13.1111 5 2.0000 -0.4818234 -13.1111 6 2.0000 -0.4655713 -12.6688 7 2.0000 -0.3987022 -10.8492 8 2.0000 -0.3987021 -10.8492 (HOMO) 9 -0.1420176 -3.8645 (LUMO) 10 -0.1420175 -3.8645 11 0.0591703 1.6101 12 0.1823214 4.9612 13 0.2311023 6.2886 ... ... ... 16 1.4066879 38.2779 ------------------------------------------------------------- HL-Gap 0.2566845 Eh 6.9847 eV Fermi-level -0.2703598 Eh -7.3569 eV SCC (total) 0 d, 0 h, 0 min, 0.039 sec SCC setup ... 0 min, 0.003 sec ( 7.176%) Dispersion ... 0 min, 0.002 sec ( 5.178%) classical contributions ... 0 min, 0.001 sec ( 2.106%) integral evaluation ... 0 min, 0.003 sec ( 7.936%) iterations ... 0 min, 0.022 sec ( 54.888%) molecular gradient ... 0 min, 0.008 sec ( 21.314%) printout ... 0 min, 0.001 sec ( 1.293%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -8.383938647161 Eh :: :: total w/o Gsasa/hb -8.382906512410 Eh :: :: gradient norm 0.011575728153 Eh/a0 :: :: HOMO-LUMO gap 6.984741909469 eV :: ::.................................................:: :: SCC energy -8.587032686701 Eh :: :: -> isotropic ES 0.003685917405 Eh :: :: -> anisotropic ES 0.000581550739 Eh :: :: -> anisotropic XC 0.011460022589 Eh :: :: -> dispersion -0.002174502246 Eh :: :: -> Gsolv -0.001611405035 Eh :: :: -> Gelec -0.000579270284 Eh :: :: -> Gsasa -0.002380015152 Eh :: :: -> Ghb -0.000509562726 Eh :: :: -> Gshift 0.001857443127 Eh :: :: repulsion energy 0.203094039539 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ................................................... : SETUP : :.................................................: : # basis functions 84 : : # atomic orbitals 84 : : # shells 62 : : # electrons 66 : : # halogen bonds 0 : : max. iterations 250 : : Hamiltonian GFN1-xTB : : restarted? true : : GBSA solvation false : : PC potential true : : -> # point charges 32 : : -> sum of PC -0.2330000 e : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -37.0416556 -0.370417E+02 0.795E+00 7.32 0.0 T 2 -37.1040613 -0.624057E-01 0.484E+00 7.91 1.0 T 3 -37.1051663 -0.110498E-02 0.465E-01 8.16 1.0 T 4 -37.1064518 -0.128557E-02 0.761E-02 8.11 1.0 T 5 -37.1065074 -0.555360E-04 0.745E-03 8.09 2.4 T 6 -37.1065080 -0.645760E-06 0.223E-03 8.08 8.0 T 7 -37.1065081 -0.515521E-07 0.322E-04 8.08 55.8 T 8 -37.1065081 -0.959098E-09 0.625E-05 8.08 287.3 T 9 -37.1065081 -0.399041E-10 0.134E-05 8.08 1343.9 T *** convergence criteria satisfied after 9 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7625592 -20.7503 ... ... ... ... 27 2.0000 -0.4723145 -12.8523 28 2.0000 -0.4651302 -12.6568 29 2.0000 -0.4603392 -12.5265 30 2.0000 -0.4580247 -12.4635 31 2.0000 -0.4491607 -12.2223 32 2.0000 -0.4414729 -12.0131 33 2.0000 -0.4297931 -11.6953 (HOMO) 34 -0.1327659 -3.6127 (LUMO) 35 -0.1221459 -3.3238 36 -0.1166348 -3.1738 37 -0.1134384 -3.0868 38 -0.1060253 -2.8851 ... ... ... 84 0.5089357 13.8488 ------------------------------------------------------------- HL-Gap 0.2970272 Eh 8.0825 eV Fermi-level -0.2812795 Eh -7.6540 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.001 sec ( 1.282%) Dispersion ... 0 min, 0.002 sec ( 2.307%) classical contributions ... 0 min, 0.001 sec ( 1.033%) integral evaluation ... 0 min, 0.006 sec ( 5.440%) iterations ... 0 min, 0.070 sec ( 68.465%) molecular gradient ... 0 min, 0.021 sec ( 20.786%) printout ... 0 min, 0.001 sec ( 0.644%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -36.669892958754 Eh :: :: gradient norm 0.067185682971 Eh/a0 :: :: HOMO-LUMO gap 8.082521985723 eV :: ::.................................................:: :: SCC energy -37.106508075513 Eh :: :: -> electrostatic 0.046172775865 Eh :: :: repulsion energy 0.452404981719 Eh :: :: dispersion energy -0.015789864961 Eh :: :: halogen bond corr. 0.000000000000 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ―――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――― 1/1 C API OK 0.31s Ok: 1 Fail: 0 Full log written to /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/meson-logs/testlog.txt create-stamp debian/debhelper-build-stamp dh_testroot -O--buildsystem=meson -O--no-parallel dh_prep -O--buildsystem=meson -O--no-parallel dh_auto_install -O--buildsystem=meson -O--no-parallel cd obj-aarch64-linux-gnu && DESTDIR=/build/reproducible-path/xtb-6.7.1/debian/tmp LC_ALL=C.UTF-8 ninja install [0/1] Installing files Installing libxtb.so.6.7.1 to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/lib/aarch64-linux-gnu Installing libxtb.a to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/lib/aarch64-linux-gnu Installing xtb to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/bin Installing /build/reproducible-path/xtb-6.7.1/include/xtb.h to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/include Installing /build/reproducible-path/xtb-6.7.1/param_gfn0-xtb.txt to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/param_gfn2-xtb.txt to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/param_gfn1-xtb.txt to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/param_gfn1-si-xtb.txt to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/param_ipea-xtb.txt to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/.param_gfnff.xtb to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/assets/config_env.bash to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/assets/config_env.csh to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/xtb Installing /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/assets/xtb.pc to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/lib/aarch64-linux-gnu/pkgconfig Installing /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/assets/xtb.tcl to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/share/modules/modulefiles/xtb Installing symlink pointing to libxtb.so.6.7.1 to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/lib/aarch64-linux-gnu/libxtb.so.6 Installing symlink pointing to libxtb.so.6 to /build/reproducible-path/xtb-6.7.1/debian/tmp/usr/lib/aarch64-linux-gnu/libxtb.so dh_install -O--buildsystem=meson -O--no-parallel dh_installdocs -O--buildsystem=meson -O--no-parallel dh_installchangelogs -O--buildsystem=meson -O--no-parallel dh_installman -O--buildsystem=meson -O--no-parallel dh_installsystemduser -O--buildsystem=meson -O--no-parallel dh_perl -O--buildsystem=meson -O--no-parallel dh_link -O--buildsystem=meson -O--no-parallel dh_strip_nondeterminism -O--buildsystem=meson -O--no-parallel dh_compress -O--buildsystem=meson -O--no-parallel dh_fixperms -O--buildsystem=meson -O--no-parallel dh_missing -O--buildsystem=meson -O--no-parallel dh_dwz -a -O--buildsystem=meson -O--no-parallel dh_strip -a -O--buildsystem=meson -O--no-parallel dh_makeshlibs -a -O--buildsystem=meson -O--no-parallel dh_shlibdeps -a -O--buildsystem=meson -O--no-parallel dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib/ld-linux-aarch64.so.1 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib/ld-linux-aarch64.so.1 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged dh_installdeb -O--buildsystem=meson -O--no-parallel dh_gencontrol -O--buildsystem=meson -O--no-parallel dpkg-gencontrol: warning: Depends field of package libxtb-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -O--buildsystem=meson -O--no-parallel dh_builddeb -O--buildsystem=meson -O--no-parallel dpkg-deb: building package 'xtb' in '../xtb_6.7.1-3_arm64.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.1-3_arm64.deb'. dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.1-3_arm64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.1-3_arm64.deb'. dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-3_arm64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.1-3_arm64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.1-3_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/3970955 and its subdirectories I: Current time: Sun Sep 21 21:29:14 -12 2025 I: pbuilder-time-stamp: 1758533354 Mon Sep 22 09:29:16 UTC 2025 I: 1st build successful. Starting 2nd build on remote node codethink03-arm64.debian.net. Mon Sep 22 09:29:16 UTC 2025 I: Preparing to do remote build '2' on codethink03-arm64.debian.net. Mon Sep 22 09:33:22 UTC 2025 I: Deleting $TMPDIR on codethink03-arm64.debian.net. Mon Sep 22 09:33:23 UTC 2025 I: xtb_6.7.1-3_arm64.changes: Format: 1.8 Date: Tue, 16 Sep 2025 02:29:53 -0400 Source: xtb Binary: libxtb-dev libxtb6 libxtb6-dbgsym xtb xtb-dbgsym Architecture: arm64 Version: 6.7.1-3 Distribution: unstable Urgency: medium Maintainer: Debichem Team Changed-By: Andrius Merkys Description: libxtb-dev - development files for xtb libxtb6 - shared library for xtb xtb - semiempirical extended tight-binding program package Closes: 1114451 Changes: xtb (6.7.1-3) unstable; urgency=medium . * Forbid parallel builds (Closes: #1114451) Checksums-Sha1: 7ebbffaf1174040f2f3128adcf5978d4a5194c80 11352 libxtb-dev_6.7.1-3_arm64.deb 1aa0e453f57d3989755a4c2444a0cf22940755c1 2441252 libxtb6-dbgsym_6.7.1-3_arm64.deb 7fd7496846bf91e96dee9302ca5b1243292d870b 1627496 libxtb6_6.7.1-3_arm64.deb 7e17daeccd38457429ea0b6888bebdf54c202cc9 2424820 xtb-dbgsym_6.7.1-3_arm64.deb 0fba0a0eae320beab6273e275c4873a8b09fe6d9 7250 xtb_6.7.1-3_arm64.buildinfo cc733eadb859cde9c17e9b905a3d6cd20f2afb54 1623248 xtb_6.7.1-3_arm64.deb Checksums-Sha256: 36504547ad73acd590dea35954b55f8a35f0835af33f1202541525b89d3ef6da 11352 libxtb-dev_6.7.1-3_arm64.deb 587b550a1ff782a886a0e6daf881af3dd3ed108c1e5c2ac1238b8ab7c069fdf7 2441252 libxtb6-dbgsym_6.7.1-3_arm64.deb 07ce34d8caf8202544c914db9bfa2507d975f35027f11f6d83cd3eb5780f0cd7 1627496 libxtb6_6.7.1-3_arm64.deb 7946a298ba88b65c7a9182bf34d39bbddc86f7546645cb0d6d3fc135a5cf5bdd 2424820 xtb-dbgsym_6.7.1-3_arm64.deb 83037e7d876d91160bc9e935228ff4c54d267ddbda5a490f357c182e85a5c152 7250 xtb_6.7.1-3_arm64.buildinfo 9342daa6c61a795a5d4ed56dc8a3e4d423e568c56054721c57c58a4e028fcf07 1623248 xtb_6.7.1-3_arm64.deb Files: b7f1cb3a5d7d5efc343b1846a7f727da 11352 libdevel optional libxtb-dev_6.7.1-3_arm64.deb 8060703eab6cec883e1aee25746c43a2 2441252 debug optional libxtb6-dbgsym_6.7.1-3_arm64.deb be701a521dca9fe5817b7a06c9215fab 1627496 libs optional libxtb6_6.7.1-3_arm64.deb 28d4e47d5da7df7a05df88b13936806a 2424820 debug optional xtb-dbgsym_6.7.1-3_arm64.deb a5c095005ffed1a580b430c44b639b4d 7250 science optional xtb_6.7.1-3_arm64.buildinfo 283238cc039310109c7a3881bca431ea 1623248 science optional xtb_6.7.1-3_arm64.deb Mon Sep 22 09:33:23 UTC 2025 I: diffoscope 306 will be used to compare the two builds: Running as unit: rb-diffoscope-arm64_11-124946.service; invocation ID: c4ff978c708f4e70b1539fb605338090 # Profiling output for: /usr/bin/diffoscope --timeout 7200 --html /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/xtb_6.7.1-3.diffoscope.html --text /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/xtb_6.7.1-3.diffoscope.txt --json /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/xtb_6.7.1-3.diffoscope.json --profile=- /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/b1/xtb_6.7.1-3_arm64.changes /srv/reproducible-results/rbuild-debian/r-b-build.MnsRmUtn/b2/xtb_6.7.1-3_arm64.changes ## command (total time: 0.000s) 0.000s 1 call cmp (internal) ## has_same_content_as (total time: 0.000s) 0.000s 1 call diffoscope.comparators.binary.FilesystemFile ## main (total time: 0.003s) 0.003s 2 calls outputs 0.000s 1 call cleanup Finished with result: success Main processes terminated with: code=exited, status=0/SUCCESS Service runtime: 192ms CPU time consumed: 176ms Memory peak: 17.8M (swap: 0B) Mon Sep 22 09:33:24 UTC 2025 I: diffoscope 306 found no differences in the changes files, and a .buildinfo file also exists. Mon Sep 22 09:33:24 UTC 2025 I: xtb from forky built successfully and reproducibly on arm64. Mon Sep 22 09:33:25 UTC 2025 I: Removing signed xtb_6.7.1-3_arm64.buildinfo.asc files: removed './b1/xtb_6.7.1-3_arm64.buildinfo.asc' removed './b2/xtb_6.7.1-3_arm64.buildinfo.asc'