Diff of the two buildlogs: -- --- b1/build.log 2025-07-31 02:49:52.771925124 +0000 +++ b2/build.log 2025-07-31 02:51:44.404066599 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Jul 30 14:46:41 -12 2025 -I: pbuilder-time-stamp: 1753930001 +I: Current time: Wed Sep 2 23:12:55 +14 2026 +I: pbuilder-time-stamp: 1788340375 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -27,52 +27,84 @@ 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/151187/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/D01_modify_environment starting +debug: Running on codethink03-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Sep 2 09:13 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2977495/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' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='5464c655495246cbb67f743585092fc9' - 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='151187' - PS1='# ' - PS2='> ' + INVOCATION_ID=1f4284d4c2c0463f90fc5c7ada257cf1 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2977495 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.cLkUQB36/pbuilderrc_8WAz --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.cLkUQB36/b1 --logfile b1/build.log xtb_6.7.1-2.dsc' - SUDO_GID='109' - 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' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.cLkUQB36/pbuilderrc_OS3h --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.cLkUQB36/b2 --logfile b2/build.log xtb_6.7.1-2.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink04-arm64 6.1.0-37-cloud-arm64 #1 SMP Debian 6.1.140-1 (2025-05-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-cloud-arm64 #1 SMP Debian 6.1.140-1 (2025-05-22) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/151187/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -209,7 +241,7 @@ Get: 81 http://deb.debian.org/debian trixie/main arm64 meson all 1.7.0-1 [639 kB] Get: 82 http://deb.debian.org/debian trixie/main arm64 pkgconf-bin arm64 1.8.1-4 [29.6 kB] Get: 83 http://deb.debian.org/debian trixie/main arm64 pkgconf arm64 1.8.1-4 [26.1 kB] -Fetched 40.4 MB in 1s (68.9 MB/s) +Fetched 40.4 MB in 0s (264 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 ... 19964 files and directories currently installed.) @@ -488,8 +520,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Thu Jul 31 02:47:26 UTC 2025. -Universal Time is now: Thu Jul 31 02:47:26 UTC 2025. +Local time is now: Wed Sep 2 09:13:20 UTC 2026. +Universal Time is now: Wed Sep 2 09:13:20 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -579,7 +611,11 @@ 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_6.7.1-2_source.changes +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.7.1-2_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.1-2 dpkg-buildpackage: info: source distribution unstable @@ -675,18 +711,22 @@ [4/348] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/xtb.dat [5/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 [6/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[7/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[7/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:38:19: 38 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -717,14 +757,8 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -750,31 +784,57 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 [24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[36/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[36/348] 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 -O2 -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 ; + | ^ +[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 [38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:121:27: 121 | integer :: length, order, currentLength | 1 Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] -[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[41/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[41/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:138:28: 138 | character(len=8) :: date @@ -800,19 +860,25 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:140:38: 140 | character(len=:),allocatable :: tmp | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[46/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[46/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -823,55 +889,26 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:34:25: 34 | real(wp) :: dist,bkk,bkkd,bkkda | 1 Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] -[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[61/348] 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 -O2 -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 ; - | ^ -[62/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[61/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[62/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 [63/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 [64/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[67/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[67/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[72/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:156:21: 156 | real(wp) :: uj,uj3,ah3uj2 @@ -887,7 +924,18 @@ 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[72/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:77:41: 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) @@ -898,59 +946,103 @@ 61 | character(len=1) :: tra, trb | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[82/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +[81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[82/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 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] -[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:141:34: + 71 | real*8 r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:66:20: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + 66 | real*8 vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:64:22: + + 64 | real*8 virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:32:35: + + 32 | subroutine init_shake(nat,at,xyz,topo) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/shake_module.f90:43:41: + + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:39:29: + + 39 | integer :: iat,jat,i,j,jmin + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:39:34: + + 39 | integer :: iat,jat,i,j,jmin | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:43:38: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:43:34: - 70 | real(wp) :: th, ch, alpi, beti, gami + 43 | integer list(nat*(nat+1)/2),lin,ij + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:24: + + 40 | real*8 :: minrij,rij,wthr + | 1 +Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:28: + + 40 | real*8 :: minrij,rij,wthr + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:38:30: + + 38 | real*8 :: wbo(nat,nat) + | 1 +Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] +../src/gfnff/shake_module.f90:40:33: + + 40 | real*8 :: minrij,rij,wthr | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: +Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] +[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:305:48: + 175 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +../src/type/timer.f90:70:23: - 305 | dgj = -2.0_wp*rhab/ab+(rhab-lnab)*r1*r1 - | ^ -Warning: ‘r1’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/born.f90:141:38: + 70 | real(wp) :: time_cpu + | 1 +Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] +../src/type/timer.f90:71:24: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:277:39: + 71 | real(wp) :: time_wall + | 1 +Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] +[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:122:31: - 277 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] +../src/type/topology.f90:122:17: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -1021,125 +1113,131 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:34:27: - 175 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -../src/type/timer.f90:70:23: + 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: - 70 | real(wp) :: time_cpu - | 1 -Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] -../src/type/timer.f90:71:24: + 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/anharmlib.f90:34:23: - 71 | real(wp) :: time_wall - | 1 -Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: + 34 | integer i,j,k,kk,mem,it1,it2,icall + | ^ +note: ‘mem’ was declared here +[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:277:39: - 71 | real*8 r, dev,dist,denom - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:66:20: + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:216:17: - 66 | real*8 vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:64:22: + 216 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:216:21: - 64 | real*8 virsh(3),tstep - | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:32:35: + 216 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:200:35: - 32 | subroutine init_shake(nat,at,xyz,topo) + 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/shake_module.f90:43:41: - - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:39:29: +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/approxrab.f90:163:17: - 39 | integer :: iat,jat,i,j,jmin - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:39:34: + 163 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:163:21: - 39 | integer :: iat,jat,i,j,jmin - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:43:38: + 163 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:162:19: - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:43:34: + 162 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:162:21: - 43 | integer list(nat*(nat+1)/2),lin,ij - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:24: + 162 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:168:21: - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘minrij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:28: + 168 | real(wp) :: ff,tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:117:17: - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:38:30: + 117 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:117:21: - 38 | real*8 :: wbo(nat,nat) - | 1 -Warning: Unused variable ‘wbo’ declared at (1) [-Wunused-variable] -../src/gfnff/shake_module.f90:40:33: + 117 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:116:21: - 40 | real*8 :: minrij,rij,wthr - | 1 -Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:122:31: + 116 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:98:39: - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] -../src/type/topology.f90:122:17: + 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] +[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:141:34: - 122 | integer :: pos, last, length - | 1 -Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:34:27: + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | 1 +Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:27: - 34 | integer i,j,k,kk,mem,it1,it2,icall + 70 | real(wp) :: th, ch, alpi, beti, gami | 1 -Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] -../src/anharmlib.f90:82:45: +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: - 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/anharmlib.f90:34:23: + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:39: - 34 | integer i,j,k,kk,mem,it1,it2,icall - | ^ -note: ‘mem’ was declared here -[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 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.f90:141:38: + + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | ^ +note: ‘r1’ was declared here +[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD @@ -1195,7 +1293,8 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:236:17: 236 | subroutine getLog(self, message) @@ -1211,69 +1310,36 @@ 187 | integer :: iLog | 1 Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:216:17: - - 216 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:216:21: - - 216 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:200:35: - - 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/approxrab.f90:163:17: - - 163 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:163:21: - - 163 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:162:19: - - 162 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:162:21: - - 162 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:168:21: +[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 168 | real(wp) :: ff,tmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:117:17: + 48 | do j=1,l + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: - 117 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:117:21: + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 117 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:116:21: + 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: - 116 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:98:39: + 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: - 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] -[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:731:31: 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp @@ -1524,19 +1590,7 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:380:27: 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn @@ -1577,109 +1631,7 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:418:31: - - 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:40: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:44: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:27: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:60:18: - - 60 | real(wp) esp,eta - | 1 -Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f: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 -[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] -[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:69:29: - - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: - - 78 | subroutine xtb_wsigterm(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] -[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:389:36: - - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: - - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: - - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -1795,25 +1747,108 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 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: + 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: - 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: + 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: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 336 | 10 E2(I-1) = E2(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:368:72: + + 368 | 60 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/drsp.f:611:72: + + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: + + 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:44: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:27: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:60:18: + + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f: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 +[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:389:36: + + 389 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: + + 321 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: + + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:69:29: + + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: + + 78 | subroutine xtb_wsigterm(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:79:31: 79 | subroutine dumpRestart(env, chk, fname) @@ -1839,20 +1874,42 @@ 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] -[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:393:47: +[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 393 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -../src/mctc/lapack/trf.f90:362:47: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: + + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:690:42: + + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: + + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: + + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -1958,27 +2015,7 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:86:30: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:75:39: 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) @@ -1989,7 +2026,88 @@ 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] -[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:483:19: + + 43 | subroutine eigsort4(lab,ew,u) + | 2 +...... + 483 | subroutine eigsort4(lab,u,ew) + | 1 +Warning: INTENT mismatch in argument 'lab' between (1) and (2) +../src/gfnff/frag_hess.f90:415:0: + + 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) +...... + 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) +Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) +../src/gfnff/frag_hess.f90:342:47: + + 342 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:88:43: + + 88 | integer :: assigned_to_frag(nspin) + | 1 +Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:514:24: + + 514 | pure subroutine com(n,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:393:47: + + 393 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +../src/mctc/lapack/trf.f90:362:47: + + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:16: + + 22 | integer i,mem + | ^ +note: ‘mem’ was declared here +[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:18:38: + + 18 | subroutine gfn1_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:84:38: + + 84 | subroutine gfn2_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:142:38: + + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -2655,93 +2773,7 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:690:42: - - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: - - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: - - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:16: - - 22 | integer i,mem - | ^ -note: ‘mem’ was declared here -[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:483:19: - - 43 | subroutine eigsort4(lab,ew,u) - | 2 -...... - 483 | subroutine eigsort4(lab,u,ew) - | 1 -Warning: INTENT mismatch in argument 'lab' between (1) and (2) -../src/gfnff/frag_hess.f90:415:0: - - 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) -...... - 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) -Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) -../src/gfnff/frag_hess.f90:342:47: - - 342 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:88:43: - - 88 | integer :: assigned_to_frag(nspin) - | 1 -Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:514:24: - - 514 | pure subroutine com(n,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:18:38: - - 18 | subroutine gfn1_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:84:38: - - 84 | subroutine gfn2_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:142:38: - - 142 | subroutine gfn0_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:121:30: 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs @@ -2752,112 +2784,37 @@ 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight | 1 Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:26: - - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:32:49: - - 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:29: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:42: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:57: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:41: - - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:32: - - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] -../src/locmode.f90:22:30: - - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:41:17: - - 41 | nvar=highest-6 - | ^ -Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] -../src/locmode.f90:29:50: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | ^ -note: ‘highest’ was declared here -[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:165:51: - - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:46: - - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:67: - - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:28: +[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:710:27: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:43: + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:37: + 636 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:59: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:20: + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 637 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:47:20: 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm @@ -2888,106 +2845,7 @@ 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1 Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] -[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:62:18: - - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:248:24: - - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:710:27: - - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: - - 636 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: - - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:27: - - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: - - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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) -[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:57:35: - - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:44: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:48: - - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:532:26: 532 | integer :: iat, istatus @@ -3069,58 +2927,127 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘e_diis.dim[1].ubound’ was declared here -[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:26: - 21 | use xtb_mctc_blas - | 2 + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:32:49: + + 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:29: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:42: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:57: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:41: + + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:32: + + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] +../src/locmode.f90:22:30: + + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:41:17: + + 41 | nvar=highest-6 + | ^ +Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] +../src/locmode.f90:29:50: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | ^ +note: ‘highest’ was declared here +[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 ...... - 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 + 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/mctc/linalg.f90:306:34: +../src/onetri.f90:58:60: - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: + 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) +[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1436:29: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:46: - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:67: - 1005 | pure subroutine opad1(l,m,n,ga,v,d) - | 1 -Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] -../src/intpack.f90:38:24: + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:28: - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:43: - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:37: + + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:59: + + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:20: + + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -3156,7 +3083,34 @@ 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:248:24: + + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: + + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: + + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:178:45: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 @@ -3237,75 +3191,15 @@ 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:250:35: - - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:241:42: - - 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:24: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:29: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:240:49: - - 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:250:52: - - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:35: - - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:45:42: - - 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:24: - - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:29: - - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:44:49: - - 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:52: - - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:69:22: 69 | integer :: i, j, ii | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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)) @@ -3351,6 +3245,110 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1436:29: + + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: + + 1005 | pure subroutine opad1(l,m,n,ga,v,d) + | 1 +Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] +../src/intpack.f90:38:24: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/intpack.f90:38:36: + + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:57:35: + + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:44: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:48: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:49:30: + + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:49:43: + + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +../src/printmold.f90:158:13: + + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:43: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] [169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:94:27: @@ -3417,44 +3415,37 @@ 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] -[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:49:30: - - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:49:43: - - 49 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -../src/printmold.f90:158:13: +[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: + 21 | use xtb_mctc_blas + | 2 +...... + 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/mctc/linalg.f90:306:34: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:43: + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] + 62 | real(wp) tmp(n) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] [173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: @@ -3491,42 +3482,17 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:19:23: - - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/shiftlp.f90:64:11: - - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: - - 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.f90:25:55: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:66:11: +[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:64:32: - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:20:22: @@ -3553,53 +3519,44 @@ 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] -[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:64:32: - - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: +[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:19:23: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: + 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: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +../src/shiftlp.f90:65:11: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:30:51: + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: - 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: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:66:11: - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:151:27: + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -3755,6 +3712,80 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] +[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:250:35: + + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:241:42: + + 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:24: + + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:29: + + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:240:49: + + 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:250:52: + + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:35: + + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:45:42: + + 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:24: + + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:29: + + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:44:49: + + 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:52: + + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:30:51: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] +../src/surfac.f:30:62: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 [183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: @@ -3806,32 +3837,25 @@ 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:210:26: +[184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:151:27: - 210 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:18:56: 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 1 Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:18:34: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/wrmo.f90:18:40: +[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:210:26: - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 210 | integer,private :: idum + | 1 +Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] +[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:254:72: 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & @@ -3877,7 +3901,31 @@ 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:18:34: + + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: + + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:121:35: + + 121 | subroutine setup_constrain_pot(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:29:17: + + 29 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:74:19: 74 | real(wp) :: dum5 @@ -3903,7 +3951,7 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -3959,7 +4007,7 @@ 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:520:49: 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) @@ -4135,25 +4183,7 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:81:30: - - 81 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:121:35: - - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:82:55: - - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -4189,282 +4219,8 @@ 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] -[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:202:48: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/qpot.f90:200:13: - - 200 | logical da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:18: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:33: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:30: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:136:18: - - 136 | integer i,j,k,l,n - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/qpot.f90:29:13: - - 29 | logical ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:22: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/qpot.f90:18:29: - - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: - - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: - - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: - - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: - - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:337:31: - - 337 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:348:26: - - 348 | real(wp) :: floats(3),f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:18: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:31: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:292:21: - - 292 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:29:17: - - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-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 -[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:94:25: - - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: - - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: - - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:40:19: - - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: - - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:34: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:37: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:78: - - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:47: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:82: - - 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn - | 1 -Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:61: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:44: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:58: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:42:52: - - 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level - | 1 -Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:407:25: - - 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) - | ^ -Warning: ‘set_s_function’ defined but not used [-Wunused-function] -../src/xtb/basisset.f90:450:25: - - 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) - | ^ -Warning: ‘set_p_function’ defined but not used [-Wunused-function] -[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:163:18: - - 163 | real(wp) vel(3) - | 1 -Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:161:20: - - 161 | real(wp) virsh(3),tstep - | 1 -Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:50:19: - - 50 | integer :: nbond - | 1 -Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:89:15: - - 89 | if(at(jmin).eq.1) then - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: - - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) @@ -4865,8 +4621,353 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:40:19: + + 40 | integer :: elem,valao + | 1 +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:34: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:37: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:78: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:47: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:82: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:61: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:44: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:58: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:52: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:407:25: + + 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_s_function’ defined but not used [-Wunused-function] +../src/xtb/basisset.f90:450:25: + + 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_p_function’ defined but not used [-Wunused-function] +[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:82:55: + + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-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 +[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:337:31: + + 337 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:348:26: + + 348 | real(wp) :: floats(3),f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:18: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:31: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:292:21: + + 292 | integer :: i,j,k,l,err + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:688:23: + + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:52: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:27: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: + + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:227:54: + + 227 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:646:0: + + 646 | pure function molecular_mass(self) result(molmass) +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:566:63: + + 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 +[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:81:30: + + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:202:48: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: + + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:18: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:33: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:30: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: + + 136 | integer i,j,k,l,n + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: + + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: + + 18 | subroutine qpotini(natoms,iat,xyz) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: + + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:23: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/qpot.f90:88:30: + + 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:94:25: + + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: + + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: + + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:163:18: + + 163 | real(wp) vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:161:20: + + 161 | real(wp) virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:50:19: + + 50 | integer :: nbond + | 1 +Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:89:15: + + 89 | if(at(jmin).eq.1) then + | ^ +Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shake_module.f90:53:30: + + 53 | integer :: iat,jat,i,j,jmin + | ^ +note: ‘jmin’ was declared here +[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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) @@ -4982,42 +5083,6 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:337:34: - - 337 | subroutine axis3(mode,numat,nat,coord,coordout,eig) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:238:30: - - 238 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:152:27: - - 152 | real(wp) :: xsum,eps,ams - | 1 -Warning: Unused variable ‘ams’ declared at (1) [-Wunused-variable] -../src/axis_trafo.f90:152:23: - - 152 | real(wp) :: xsum,eps,ams - | 1 -Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] -../src/axis_trafo.f90:152:19: - - 152 | real(wp) :: xsum,eps,ams - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -../src/axis_trafo.f90:21:27: - - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] [211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: @@ -5029,124 +5094,90 @@ 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:688:23: - - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:52: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:27: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: - - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: +[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:45:41: - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: - 646 | pure function molecular_mass(self) result(molmass) -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: - 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: + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:50:41: - 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] -[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:34:22: + 50 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/orca.f90:38:47: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:195:41: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:35:26: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: - 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:26: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:13: + 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: - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: - 31 | real*8 brad,r,xxx,yyy,zzz,avv + 36 | integer :: i,j,k,iref,iat | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -5202,85 +5233,9 @@ 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:45:41: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: - - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: - - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:195:41: - - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: - - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: - - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: - - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: - - 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:36:18: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: - - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: - - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:50:41: - - 50 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/orca.f90:38:47: - - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj @@ -5661,186 +5616,17 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:897:26: - - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: - - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: - - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:264:40: - - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:276:16: - - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: - - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:29: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:26: - - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:37:28: - - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: - - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:838:24: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:838:35: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:838:38: - - 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:789:24: - - 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:789:38: - - 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:684:39: - - 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:650:40: - - 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:616:40: - - 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:559:47: - - 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:503:47: - - 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:450:46: - - 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:417:37: - - 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:381:38: - - 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:345:38: - - 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:161:28: - - 161 | subroutine getsphererad(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:167:21: - - 167 | real(wp) :: dum(3),rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:22: - - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:16: - - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:18: - - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:20: - - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:36:66: 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1016:41: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 @@ -5901,24 +5687,139 @@ 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] -[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:64:54: +[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:161:25: - 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/mapping.F90:64:49: + 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/lbfgs_anc/lbfgs.f90:117:32: - 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/mapping.F90:153:34: + 117 | integer :: thisiter, lastiter, mem + | 1 +Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/lbfgs.f90:67:40: - 153 | subroutine feature_not_implemented(env) - | ^ -Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] + 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:186:41: + + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1041:34: + + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:1041:38: + + 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:34: + + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:969:38: + + 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:770:42: + + 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:700:53: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:700:42: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:587:46: + + 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:34: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:38: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:34: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:38: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:346:22: + + 346 | real(wp) :: expterm + | 1 +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: + + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:337:34: + + 337 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:238:30: + + 238 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:152:27: + + 152 | real(wp) :: xsum,eps,ams + | 1 +Warning: Unused variable ‘ams’ declared at (1) [-Wunused-variable] +../src/axis_trafo.f90:152:23: + + 152 | real(wp) :: xsum,eps,ams + | 1 +Warning: Unused variable ‘eps’ declared at (1) [-Wunused-variable] +../src/axis_trafo.f90:152:19: + + 152 | real(wp) :: xsum,eps,ams + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +../src/axis_trafo.f90:21:27: + + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] [238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: @@ -6230,40 +6131,25 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:186:41: - - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:161:25: - - 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/lbfgs_anc/lbfgs.f90:117:32: +[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:64:54: - 117 | integer :: thisiter, lastiter, mem - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/lbfgs.f90:67:40: + 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/mapping.F90:64:49: - 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:32:24: + 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/mapping.F90:153:34: - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 153 | subroutine feature_not_implemented(env) + | ^ +Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] +[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:835:41: 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) @@ -6439,178 +6325,8 @@ 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1072:60: - - 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1050:42: - - 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:1020:27: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:32: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:63: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:54: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:58: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:47: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:17: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:24: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:40: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:34: - - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:17: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:36: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:41: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:22: - - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:25: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:37: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:21: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:33: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:50: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:41: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:45: - - 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:805:36: - - 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:714:29: - - 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:714:48: - - 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gdisp0.f90:118:36: - - 118 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:58:36: - - 58 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:43:28: - - 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) - | ^ -Warning: ‘weight_references’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:162:24: - - 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) - | ^ -Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:407:29: - - 407 | subroutine disp_gradient_latp & - | ^ -Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:804:33: - - 804 | subroutine d3_full_gradient_neigh & - | ^ -Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:865:28: - - 865 | subroutine d3_gradient_neigh & - | ^ -Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] -../src/gfnff/gdisp0.f90:1213:43: - - 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) - | ^ -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) @@ -6676,78 +6392,8 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1041:34: - - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:1041:38: - - 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:969:34: - - 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:969:38: - - 969 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:770:42: - - 770 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:700:53: - - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:700:42: - - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:587:46: - - 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:34: - - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:38: - - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:34: - - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:38: - - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:346:22: - - 346 | real(wp) :: expterm - | 1 -Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:292:34: - - 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -6766,142 +6412,13 @@ 302 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:745:60: - - 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:723:42: - - 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:693:27: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:32: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:63: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:54: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:58: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:47: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:17: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:24: +[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:32:24: - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 32 | integer :: ii,jj,ich | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:40: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:696:34: - - 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:17: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:36: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:41: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:693:22: - - 693 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:25: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:37: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:21: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:33: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:50: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:41: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:695:45: - - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:484:29: - - 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & - | 1 -Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:393:38: - - 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & - | 1 -Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd3.f90:72:36: - - 72 | integer :: iat, ati, iref, icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f90:884:0: - - 884 | elemental function pair_scale(iat, jat) result(scale) -Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:596:33: 596 | integer :: i,j,s,k,kk, lin @@ -6947,500 +6464,7 @@ 154 | real(wp) :: sh | ^ note: ‘sh’ was declared here -[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:137:17: - - 137 | integer :: iat, neigh - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:177:21: - - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:979:63: - - 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:979:56: - - 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:35: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:39: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:877:68: - - 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) - | 1 -Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:892:21: - - 892 | integer :: i, j, iat, counter - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:877:63: - - 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) - | 1 -Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:894:23: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:47: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:895:35: - - 895 | real(wp) :: R06, R08, dc6, t6, t8 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:895:39: - - 895 | real(wp) :: R06, R08, dc6, t6, t8 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:894:58: - - 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr - | 1 -Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:732:26: - - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:732:31: - - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:48: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:55: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:65: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:59: - - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:731:56: - - 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac - | 1 -Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:731:65: - - 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:730:63: - - 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:687:25: - - 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 - | 1 -Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:21: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:25: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:67: - - 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:612:21: - - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd - | 1 -Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:612:26: - - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd - | 1 -Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:428:59: - - 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& - | 1 -Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:449:22: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:28: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:34: - - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:21: - - 446 | integer :: i, j, k, i1, i2, ij - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:24: - - 446 | integer :: i, j, k, i1, i2, ij - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:427:31: - - 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& - | 1 -Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:427:36: - - 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& - | 1 -Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:447:38: - - 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner - | 1 -Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:428:63: - - 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& - | 1 -Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:385:21: - - 385 | logical :: echo - | 1 -Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:36: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:28: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:32: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:21: - - 387 | integer :: i, k, ii, j, jj, i0 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:386:19: - - 386 | logical :: lp - | 1 -Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:20: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:35:44: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:35:50: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:75:26: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:35: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:24: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:27: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:29: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:28: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:42: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:35:33: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:35:38: - - 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& - | 1 -Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_energy.f90:75:68: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:74: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:51: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:46: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:30: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:79: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:51: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:73:62: - - 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho - | 1 -Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:78:53: - - 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees - | 1 -Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:45: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:32: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:33: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:38: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:36: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:23: - - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:50: - - 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:80:70: - - 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) - | 1 -Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:96:32: - - 96 | character(len=4) :: pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:48: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:53: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:20: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:21: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:23: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:68: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:74: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:68: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:75:58: - - 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve - | 1 -Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:39: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:43: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:77:56: - - 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:76:59: - - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 - | 1 -Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:58: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:39: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:86:62: - - 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:890:46: - - 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.f90:83:48: - - 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.f90:83:48: - - 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.f90:83:48: - - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -8136,35 +7160,314 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:37:37: +[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1072:60: - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:37:40: + 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1050:42: - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + 1050 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:1020:27: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:32: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:63: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:54: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:58: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:47: + + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:17: + + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:24: + + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:40: + + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: +Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1023:34: - 30 | real(wp) :: norm,w + 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:17: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:36: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:41: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:22: + + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:25: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:37: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:21: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: +Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:33: - 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:50: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:41: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:45: + + 1022 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:805:36: + + 805 | & (dispm, mol, neighs, neighs3, neighlist, par, weighting_factor, & + | 1 +Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:714:29: + + 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘fraglist’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:714:48: + + 714 | & (mol, trans, fraglist, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gdisp0.f90:118:36: + + 118 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:58:36: + + 58 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:28: + + 43 | subroutine weight_references(nat, atoms, wf, cn, gwvec, gwdcn) + | ^ +Warning: ‘weight_references’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:162:24: + + 162 | subroutine get_atomic_c6(nat, atoms, gwvec, gwdcn, c6, dc6dcn) + | ^ +Warning: ‘get_atomic_c6’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:407:29: + + 407 | subroutine disp_gradient_latp & + | ^ +Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:804:33: + + 804 | subroutine d3_full_gradient_neigh & + | ^ +Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:865:28: + + 865 | subroutine d3_gradient_neigh & + | ^ +Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:1213:43: + + 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:745:60: + + 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:723:42: + + 723 | & (mol, neighs, neighlist, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:693:27: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:32: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:63: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:54: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:58: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘d8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:47: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ddisp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:17: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘de’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:24: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:40: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘disp’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:34: + + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:17: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:36: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:41: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:22: + + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:25: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:37: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 | 1 -Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] -[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:21: - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘r4r2ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:33: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:50: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:41: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:45: + + 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:484:29: + + 484 | & (mol, neighs, neighs3, neighlist, par, weighting_factor, & + | 1 +Warning: Unused dummy argument ‘neighs3’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:393:38: + + 393 | & (mol, trans, cutoff, par, r4r2, c6, dc6dcn, & + | 1 +Warning: Unused dummy argument ‘r4r2’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd3.f90:72:36: + + 72 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:884:0: + + 884 | elemental function pair_scale(iat, jat) result(scale) +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -8245,7 +7548,264 @@ 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:177:21: + + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:897:26: + + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:264:40: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:276:16: + + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: + + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:29: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:26: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:37:28: + + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: + + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:137:17: + + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:34:22: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: + + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: + + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: + + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: + + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:838:24: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:35: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:38: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:24: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:38: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:684:39: + + 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:650:40: + + 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:616:40: + + 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:559:47: + + 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:503:47: + + 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:450:46: + + 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:417:37: + + 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:381:38: + + 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:345:38: + + 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:161:28: + + 161 | subroutine getsphererad(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: + + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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] +[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:120:30: + + 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:243:16: + + 243 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:234:30: + + 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:32:20: + + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: + + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:174:13: 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 @@ -8371,8 +7931,832 @@ 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ note: ‘d2jk’ was declared here -[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:37:37: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:37:40: + + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:30:21: + + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: + + 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) + | 1 +Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] +[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:198:21: + + 198 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:203:32: + + 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:182:27: + + 182 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: + + 107 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: + + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:47:19: + + 47 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:145:21: + + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:979:63: + + 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:979:56: + + 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:35: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:39: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:68: + + 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) + | 1 +Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:892:21: + + 892 | integer :: i, j, iat, counter + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:63: + + 877 | subroutine intermole_probe(n1, nl1, at1, q1, c1, cl1, c2, l1, cn1, c6xx, e, eqp) + | 1 +Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:894:23: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:47: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘r8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:895:35: + + 895 | real(wp) :: R06, R08, dc6, t6, t8 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:895:39: + + 895 | real(wp) :: R06, R08, dc6, t6, t8 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:894:58: + + 894 | real(wp) :: r, r0, r2, rr, av, c6, r6, r8, r42, tmpr + | 1 +Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:732:26: + + 732 | integer :: i, j, ati, atj + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:732:31: + + 732 | integer :: i, j, ati, atj + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:48: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:55: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘jij21’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:65: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:59: + + 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:56: + + 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac + | 1 +Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:65: + + 731 | real(wp) :: q01(n1), q02(n2), dq1, dq2, e, e0, qq0, emo, r0, gfac + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:730:63: + + 730 | real(wp) :: coup1, coup2, u0, u12, u21, ex, ex1, ex2, tmp, scal, expo + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:687:25: + + 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 + | 1 +Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:21: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘apb’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:25: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:611:67: + + 611 | real(wp) :: apb, cc, cc1, cc2, apb1, apb2, t, f02, vv, f1, f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:612:21: + + 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + | 1 +Warning: Unused variable ‘vv1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:612:26: + + 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + | 1 +Warning: Unused variable ‘vv2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:428:59: + + 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& + | 1 +Warning: Unused dummy argument ‘alpab’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:449:22: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:28: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:34: + + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:21: + + 446 | integer :: i, j, k, i1, i2, ij + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:24: + + 446 | integer :: i, j, k, i1, i2, ij + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:427:31: + + 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& + | 1 +Warning: Unused dummy argument ‘nl1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:427:36: + + 427 | subroutine indeg(n1, n2, nl1, nl2, npair, pair, xyz1, q1, xyzdr1, qdr1,& + | 1 +Warning: Unused dummy argument ‘nl2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:447:38: + + 447 | real(wp) :: rab, rabd, r2, onedr, dum, dum2, oner + | 1 +Warning: Unused variable ‘onedr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:428:63: + + 428 | &xyz2, q2, xyzdr2, qdr2, at1, at2, alpab, r0, kode,& + | 1 +Warning: Unused dummy argument ‘r0’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:385:21: + + 385 | logical :: echo + | 1 +Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:36: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘i0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:28: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:32: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:21: + + 387 | integer :: i, k, ii, j, jj, i0 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:386:19: + + 386 | logical :: lp + | 1 +Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:20: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:35:44: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘alp1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:35:50: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘alp2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:75:26: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:35: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:24: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:27: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:29: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘c6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:28: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:42: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘cl2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:35:33: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘cn1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:35:38: + + 35 | & cn1, cn2, alp1, alp2, alpab, qct1, qct2,& + | 1 +Warning: Unused dummy argument ‘cn2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_energy.f90:75:68: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘dhrrho’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:74: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘dzpve’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:51: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:46: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘er2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:30: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:79: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘freq’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:51: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:73:62: + + 73 | real(wp) :: ed,es,ep,esl,ei,eabc,ect,ep2,esph,eadd,gborn,gsolv,dgrrho + | 1 +Warning: Unused variable ‘gborn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:78:53: + + 78 | real(wp) :: c2(3, n2), cl2(4, 10*n2), dip(3), h, zz1, zz2, nn1, nn2, ees + | 1 +Warning: Unused variable ‘h’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:45: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:32: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:33: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:38: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:36: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:23: + + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:50: + + 93 | integer :: i, j, k, kk, i1, j2, iat, jat, n3, metal(86), counter + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:80:70: + + 80 | real(wp) :: r2ab(n2, n1), r0tmp(n2, n1), r0tmp2(n2, n1), r, oner, sab(n2, n1) + | 1 +Warning: Unused variable ‘oner’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:96:32: + + 96 | character(len=4) :: pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:48: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘qt1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:53: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘qt2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:20: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:21: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘r06’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:23: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:68: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:74: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘sum2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:68: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:75:58: + + 75 | real(wp) :: r0,rr,av,c6,r2,r6,r8,r42,er2,edum,symnum,qq,dhrrho,dzpve + | 1 +Warning: Unused variable ‘symnum’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:39: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:43: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:77:56: + + 77 | real(wp) :: d2(3), t1, t2, t3, c9, ang, damp, tmp1, tmp2, sum1, sum2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:59: + + 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + | 1 +Warning: Unused variable ‘tmpr’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:58: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:39: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:62: + + 86 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn, freq(3*n) + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:890:46: + + 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.f90:83:48: + + 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.f90:83:48: + + 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.f90:83:48: + + 83 | real(wp),allocatable :: rab_solu_solv(:,:) + | ^ +note: ‘rab_solu_solv.dim[1].ubound’ was declared here +[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:187:19: + + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1078:18: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: + + 1087 | real(wp) :: cf ! convergence factor + | 1 +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: + + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: + + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:22: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:16: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: + + 1089 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:23: + + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:46: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1085:20: + + 1085 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:18: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:36: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:16: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: + + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: + + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:742:20: + + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: + + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:22: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:20: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:23: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:277:19: + + 277 | real(wp) :: t(3),dtmp,stmp(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:23: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:247:19: + + 247 | real(wp) :: t(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:184:22: + + 184 | real(wp) :: gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:17: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:22: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:27: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:96:44: + + 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:34: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:39: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:44: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:49: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1569:19: 1569 | real(wp) :: ddum @@ -8648,65 +9032,306 @@ 117 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:145:21: +[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:2124:51: - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:203:32: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: - 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:182:27: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: - 182 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: - 107 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: - 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:47:19: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: - 47 | logical :: exist + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: + + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: + + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: + + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: + + 826 | real(wp) :: qmod,iz | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:120:30: +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: - 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: + + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: + + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: + + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: + + 385 | real(wp) :: tmp1, tmp2 | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:243:16: +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: - 243 | integer i,j,k + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: + + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: + + 298 | real(wp) :: qmod,oth,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: + + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: + + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:141:41: + + 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.f90:141:41: + + 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.f90:141:41: + + 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.f90:141:41: + + 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.f90:141:41: + + 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.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[8]’ was declared here +[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:80:34: + + 80 | integer, allocatable :: itbl(:) + | 1 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:43:50: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:234:30: +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: - 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:32:20: + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: - 32 | character*2 dummy - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:28:22: + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:2636:19: 2636 | real(wp) :: ddum @@ -8944,141 +9569,363 @@ Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] ../src/set_module.f90:1948:18: - 1948 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1845:18: + 1948 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1845:18: + + 1845 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1790:18: + + 1790 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1793:19: + + 1793 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1607:18: + + 1607 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1559:18: + + 1559 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1562:19: + + 1562 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1457:18: + + 1457 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1388:19: + + 1388 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1386:18: + + 1386 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1245:19: + + 1245 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1243:18: + + 1243 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1244:19: + + 1244 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1221:18: + + 1221 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1202:18: + + 1202 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1157:18: + + 1157 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:737:19: + + 737 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:730:15: + + 730 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:732:16: + + 732 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/set_module.f90:733:16: + + 733 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/set_module.f90:727:38: + + 727 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/set_module.f90:728:38: + + 728 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/set_module.f90:690:19: + + 690 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:572:15: + + 572 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:462:15: + + 462 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:437:15: + + 437 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[278/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:878:27: + + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: + + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1817:17: + + 1817 | real(wp) :: es,expterm,erfterm + | 1 +Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1790:45: + + 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES + | 1 +Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1818:19: + + 1818 | real(wp) :: htmp,rxr(3,3) + | 1 +Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1812:22: + + 1812 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1816:21: + + 1816 | real(wp) :: lambda + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:21: + + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:24: + + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1832:34: + + 1832 | real(wp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1815:27: + + 1815 | real(wp) :: arg,arg2,tmp,dtmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1589:21: + + 1589 | real(wp) :: rij(3),rij1,brij(3,2) + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1590:21: + + 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1591:21: - 1845 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1790:18: + 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1325:19: - 1790 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1793:19: + 1325 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1194:19: - 1793 | logical :: ldum + 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1607:18: +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1193:35: - 1607 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1559:18: + 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:979:20: - 1559 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1562:19: + 979 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:593:19: - 1562 | logical :: ldum + 593 | real(wp) :: beta,tij,tau | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1457:18: - - 1457 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1388:19: +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:19: - 1388 | real(wp) :: ddum + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1386:18: - - 1386 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1245:19: +Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:24: - 1245 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1243:18: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:29: - 1243 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1244:19: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:34: - 1244 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1221:18: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:469:30: - 1221 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1202:18: + 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij + | 1 +Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:470:30: - 1202 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1157:18: + 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk + | 1 +Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:471:30: - 1157 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:737:19: + 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl + | 1 +Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:473:19: - 737 | logical :: exist + 473 | real(wp) :: beta,tij,tau | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:730:15: - - 730 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:732:16: +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:472:35: - 732 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/set_module.f90:733:16: + 472 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:264:20: - 733 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/set_module.f90:727:38: + 264 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:3155:38: - 727 | character(len=:),allocatable :: key + 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/set_module.f90:728:38: +Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] +../src/model_hessian.f90:2133:21: - 728 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/set_module.f90:690:19: + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2133:27: - 690 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/set_module.f90:572:15: + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2134:24: - 572 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:462:15: + 2134 | & vdw(3,3), dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:18: - 462 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:437:15: + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:24: - 437 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:198:21: + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:494:19: - 198 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 494 | if (ij.le.kl) cycle torsion_lAt + | ^ +Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/model_hessian.f90:464:34: + + 464 | integer :: i,j,k,l,ic,jc,ij,kl + | ^ +note: ‘kl’ was declared here +[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:286:20: 286 | logical :: exist @@ -9094,7 +9941,7 @@ 41 | integer :: j,k,ich,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:560:35: 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH @@ -9220,13 +10067,7 @@ 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ note: ‘xl2’ was declared here -[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:187:19: - - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:331:22: 331 | real(wp) :: ddum @@ -9277,579 +10118,7 @@ 174 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1078:18: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: - - 1087 | real(wp) :: cf ! convergence factor - | 1 -Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1068:41: - - 1068 | real(wp),allocatable :: dAmatdL(:,:,:) - | 1 -Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:36: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1078:27: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: - - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:35: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:20: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:20: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:27: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:16: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:26: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:29: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1089:36: - - 1089 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:23: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:27: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:46: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1085:20: - - 1085 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:18: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:36: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:27: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:20: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:20: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:27: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:20: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:16: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:26: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:23: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:27: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:46: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:742:20: - - 742 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:383:27: - - 383 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:20: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:22: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:17: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:20: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:23: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:277:19: - - 277 | real(wp) :: t(3),dtmp,stmp(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:17: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:20: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:23: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:247:19: - - 247 | real(wp) :: t(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:184:22: - - 184 | real(wp) :: gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:17: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:22: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:27: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:32: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:96:44: - - 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:34: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:39: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:44: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:49: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:141:41: - - 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.f90:141:41: - - 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.f90:141:41: - - 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.f90:141:41: - - 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.f90:141:41: - - 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.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[8]’ was declared here -[278/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:43:50: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:16: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:46: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/single.f90:48:24: - - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 -[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:2124:51: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:28: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:72: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: - - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: - - 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:871:31: - - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:859:46: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:869:26: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:869:22: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: - - 826 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: - - 740 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: - - 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) - | 1 -Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:665:57: - - 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:595:31: - - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:582:42: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:593:26: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:593:22: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:30: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: - - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) - | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:298:19: - - 298 | real(wp) :: qmod,oth,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: - - 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:62:28: - - 62 | integer :: cncount(0:18) - | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:185:45: 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & @@ -9925,7 +10194,7 @@ 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1 Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:2173:23: 2173 | integer i,j,no,nc,iTr @@ -10426,13 +10695,7 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:80:34: - - 80 | integer, allocatable :: itbl(:) - | 1 -Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:562:40: 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) @@ -10533,33 +10796,7 @@ 467 | integer n, iunit, i, nl, j, nn | ^ note: ‘nl’ was declared here -[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:878:27: - - 878 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: - - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: - - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:361:36: 361 | subroutine writeInfo(self, unit, mol) @@ -10605,7 +10842,7 @@ 65 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:792:22: 792 | integer :: iZp, iSh @@ -10636,138 +10873,58 @@ 767 | subroutine initCoulomb(self, nShell) | 1 Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:551:41: - - 551 | real(wp) :: aw(23, nat), covcn(nat) - | 1 -Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:35: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:24: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:88:82: - - 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset - | 1 -Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:47: +[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:62: + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:28: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:50: + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:81:39: - - 81 | integer, allocatable :: dum_at(:) - | 1 -Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:84:22: - - 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:29: - - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:42: +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) | 1 -Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:51: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:73: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:45: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:105:23: - - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: - - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: - - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: - - 44 | & pr) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:51: - - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:57: +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& - | 1 -Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:85:68: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:58: + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:39: + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:62: + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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) @@ -10972,113 +11129,137 @@ 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ note: ‘intgeo.offset’ was declared here -[290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +[291/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: - 60 | use xtb_aoparam, only : kpair - | 1 -Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] -../src/gfn_paramset.f90:47:42: + 580 | iz = zeff(ia) + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/iff/iff_ini.f90:551:41: - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: + 551 | real(wp) :: aw(23, nat), covcn(nat) + | 1 +Warning: Unused variable ‘covcn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:35: - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:24: - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:88:82: - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: + 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset + | 1 +Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:47: - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:62: - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:28: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:50: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:81:39: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: + 81 | integer, allocatable :: dum_at(:) + | 1 +Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:84:22: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: + 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:29: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[291/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:591:28: + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:42: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:45: + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:51: - 591 | (ijson, mol, wfx, calc, sccres, freqres) + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:73: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:45: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 -Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:12: +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:105:23: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:17: + 105 | logical :: linear + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:83:31: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:36: + 83 | integer :: i, j, k, nfreq, np + | 1 +Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:104:24: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: + 104 | character*4 pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:44:25: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: + 44 | & pr) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:51: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:28: + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:57: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:140:35: + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:85:68: - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:58: - 187 | subroutine write_json_bondorder(ijson, mol, wfn) - | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:39: - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:62: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [292/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:271:23: @@ -11125,264 +11306,63 @@ 268 | end subroutine writeInfo | ^ note: ‘.extension’ was declared here -[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: +[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.F90:591:28: - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:45: - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:12: - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:17: - 1817 | real(wp) :: es,expterm,erfterm + 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: - - 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES - | 1 -Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1818:19: +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:36: - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:22: - 1812 | integer :: i,j,k,l + 591 | (ijson, mol, wfx, calc, sccres, freqres) | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1816:21: - - 1816 | real(wp) :: lambda - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:21: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1832:34: - - 1832 | real(wp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1815:27: - - 1815 | real(wp) :: arg,arg2,tmp,dtmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1589:21: - - 1589 | real(wp) :: rij(3),rij1,brij(3,2) - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1590:21: - - 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1591:21: - - 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1325:19: - - 1325 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1194:19: - - 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1193:35: - - 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:979:20: - - 979 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:593:19: - - 593 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:19: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:24: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:29: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:34: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:469:30: - - 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij - | 1 -Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:470:30: - - 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk - | 1 -Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:471:30: - - 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl - | 1 -Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:473:19: - - 473 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:472:35: - - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: - - 264 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:3155:38: - - 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) - | 1 -Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] -../src/model_hessian.f90:2133:21: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2133:27: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2134:24: - - 2134 | & vdw(3,3), dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:18: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] -../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.f90:464:34: - - 464 | integer :: i,j,k,l,ic,jc,ij,kl - | ^ -note: ‘kl’ was declared here -[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:161:39: +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:17: - 161 | subroutine writeInfo(self, unit, mol) - | 1 + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: +../src/main/json.F90:72:28: - 161 | subroutine writeInfo(self, unit, mol) + 72 | (ijson, mol, wfx, xbas, sccres, freqres) | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:40: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:57: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:66: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:70:35: - - 70 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:74:43: +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:140:35: - 74 | character(len=:), allocatable :: fnam - | 1 -Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:24: + 140 | subroutine write_json_ptb_footer(ijson) + | ^ +Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] +../src/main/json.F90:187:34: - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:31: + 187 | subroutine write_json_bondorder(ijson, mol, wfn) + | ^ +Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] +../src/main/json.F90:258:41: - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] -[295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 + 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) + | ^ +Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] +[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -11838,7 +11818,232 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[296/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:33:41: + + 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) + | 1 +Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] +../src/grad_core.f90:47:35: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:39: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:43: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:42: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:46: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:54: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:34: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:50: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] +[296/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:26: + + 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +[297/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:161:39: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:40: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:57: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:66: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:70:35: + + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: + + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:31: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] +[298/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:226:46: + + 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/stm.f:226:38: + + 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/stm.f:226:42: + + 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/stm.f:207:42: + + 207 | subroutine densints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/stm.f:224:21: + + 224 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/stm.f:225:45: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/stm.f:225:48: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/stm.f:225:40: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/stm.f:225:42: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/stm.f:225:51: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/stm.f:225:54: + + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/stm.f:227:26: + + 227 | real(wp) tt1,ttt,thr,cce,pthr2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +../src/stm.f:25:36: + + 25 | subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/stm.f:40:61: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] +../src/stm.f:46:28: + + 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 + | 1 +Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] +../src/stm.f:40:26: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable] +../src/stm.f:40:29: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable] +../src/stm.f:40:32: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable] +../src/stm.f:40:44: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/stm.f:40:47: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/stm.f:40:50: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/stm.f:40:53: + + 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +[299/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:30:44: + + 30 | (env, iunit,globpar,xtbData,initialize) + | 1 +Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] +[300/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:741:36: 741 | subroutine writeInfo(self, unit, mol) @@ -11919,7 +12124,7 @@ 275 | integer :: i, nel, mult, etc | 1 Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] -[297/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[301/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -12115,175 +12320,6 @@ 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] -[298/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:33:41: - - 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) - | 1 -Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] -../src/grad_core.f90:47:35: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:47:39: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:47:43: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:42: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:46: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:54: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:34: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:50: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[299/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:22:26: - - 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[300/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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:226:46: - - 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/stm.f:226:38: - - 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/stm.f:226:42: - - 226 | real(wp) xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/stm.f:207:42: - - 207 | subroutine densints(n,nbf,xyz,intcut,point,pthr,P, - | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/stm.f:224:21: - - 224 | integer i,j,k,l,iprimcount,jprimcount,ppp - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/stm.f:225:45: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/stm.f:225:48: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/stm.f:225:40: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/stm.f:225:42: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/stm.f:225:51: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/stm.f:225:54: - - 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/stm.f:227:26: - - 227 | real(wp) tt1,ttt,thr,cce,pthr2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -../src/stm.f:25:36: - - 25 | subroutine stmpic(n,nmo,nbf,at,xyz,C,efermi,emo,basis) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/stm.f:40:61: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘av’ declared at (1) [-Wunused-variable] -../src/stm.f:46:28: - - 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 - | 1 -Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] -../src/stm.f:40:26: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘rx’ declared at (1) [-Wunused-variable] -../src/stm.f:40:29: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘ry’ declared at (1) [-Wunused-variable] -../src/stm.f:40:32: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘rz’ declared at (1) [-Wunused-variable] -../src/stm.f:40:44: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/stm.f:40:47: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/stm.f:40:50: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/stm.f:40:53: - - 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[301/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:30:44: - - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] [302/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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: @@ -14295,7 +14331,1148 @@ 936 | pure elemental function early3d(i) result(bool) Warning: ‘early3d’ defined but not used [-Wunused-function] -[309/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 +[309/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1516:27: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:61: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:35: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:16: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1516:18: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1517:14: + + 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1517:17: + + 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:53: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1522:72: + + 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1522:28: + + 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:38: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:41: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:35: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:44: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:18: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:57: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:29: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:20: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:47: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:50: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1521:32: + + 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1475:21: + + 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1518:47: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:57: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:48: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:21: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:18: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:21: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:37: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:44: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:25: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:34: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1518:43: + + 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1519:30: + + 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:57: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:53: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:48: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:15: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1520:22: + + 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:31: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:37: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:43: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:27: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:30: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:33: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:36: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1516:16: + + 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:16: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:21: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1514:26: + + 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1515:24: + + 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:17: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:20: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1535:23: + + 1535 | integer :: tx,ty,tz + | 1 +Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:27: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:61: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:35: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:16: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:18: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1283:14: + + 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1283:17: + + 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:53: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1288:72: + + 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz + | 1 +Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:38: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:41: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:35: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:44: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:18: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:57: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:29: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:20: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:47: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:50: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1287:32: + + 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1240:21: + + 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1284:47: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:57: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:48: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:21: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:18: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:21: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:37: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:44: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:25: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:34: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1284:43: + + 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1285:30: + + 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:57: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:53: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:48: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:15: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1286:22: + + 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:31: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:37: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:43: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:27: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:30: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:33: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:36: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1282:16: + + 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:16: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:21: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1280:26: + + 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1281:24: + + 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:47: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:45: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:19: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:14: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:17: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:20: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:38: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1084:27: + + 1084 | real(wp) ri(3),rj(3),f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1084:30: + + 1084 | real(wp) ri(3),rj(3),f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1092:14: + + 1092 | integer kat + | 1 +Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:38: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:41: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:35: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:44: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:18: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:29: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:20: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:47: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:50: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1073:32: + + 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1043:71: + + 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:1086:55: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1086:27: + + 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:18: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:21: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:34: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:30: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1075:25: + + 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:15: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1087:22: + + 1087 | real(wp) sstmp(6,6) !TESTST + | 1 +Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:36: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:42: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:27: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:30: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:33: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:36: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:16: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:21: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:26: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1074:31: + + 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:1076:24: + + 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:47: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:45: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:19: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:14: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:17: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:20: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:38: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:892:32: + + 892 | real(wp) ri(3),rj(3),t(3),f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:892:35: + + 892 | real(wp) ri(3),rj(3),t(3),f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:38: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:41: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:35: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:44: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:18: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:29: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:20: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:47: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:50: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:881:32: + + 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:849:71: + + 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:894:55: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:894:27: + + 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:18: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:21: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:34: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:30: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:883:25: + + 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:15: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:895:22: + + 895 | real(wp) sstmp(6,6) !TESTST + | 1 +Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:36: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:42: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:27: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:30: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:33: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:36: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:16: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:21: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:26: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:882:31: + + 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:884:24: + + 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:17: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:19: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:740:19: + + 740 | real(wp) :: r2,r,dr,rab + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:740:17: + + 740 | real(wp) :: r2,r,dr,rab + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:733:24: + + 733 | integer :: i,j,k,wsAt + | 1 +Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:664:26: + + 664 | real(wp) :: ri(3),dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:663:17: + + 663 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:663:21: + + 663 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:662:19: + + 662 | integer :: i,j,k,lin + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:662:23: + + 662 | integer :: i,j,k,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:664:20: + + 664 | real(wp) :: ri(3),dr(3) + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:27: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:30: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:674:33: + + 674 | integer :: latrep(3),tx,ty,tz,itr + | 1 +Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:43: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:198:51: + + 198 | real(wp),allocatable,dimension(:) :: aux + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:165:19: + + 165 | real(wp) :: den2 + | 1 +Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:166:19: + + 166 | real(wp) :: den4 + | 1 +Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:160:51: + + 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn + | 1 +Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:138:18: + + 138 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:195:52: + + 195 | real(wp),allocatable,dimension(:) :: ev_s + | 1 +Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:140:16: + + 140 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:158:52: + + 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 + | 1 +Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:48:57: + + 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) + | 1 +Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] +../src/peeq_module.f90:161:51: + + 161 | real(wp), dimension(2) :: hbpi + | 1 +Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:162:51: + + 162 | real(wp), dimension(2) :: hbpj + | 1 +Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:171:18: + + 171 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:131:16: + + 131 | integer :: il,jl + | 1 +Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:196:52: + + 196 | integer :: info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:19: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:131:19: + + 131 | integer :: il,jl + | 1 +Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:167:19: + + 167 | real(wp) :: ken2 + | 1 +Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:168:19: + + 168 | real(wp) :: ken4 + | 1 +Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:46: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:159:50: + + 159 | real(wp) , allocatable, dimension(:) :: lcn + | 1 +Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:197:53: + + 197 | integer :: lwork + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:130:27: + + 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:170:17: + + 170 | integer :: nh + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:169:18: + + 169 | integer :: nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:157:51: + + 157 | real(wp) , allocatable, dimension(:) :: rab0 + | 1 +Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:121:23: + + 121 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:194:52: + + 194 | real(wp),allocatable,dimension(:,:) :: Stmp + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/peeq_module.f90:199:22: + + 199 | real(wp) :: test(1) + | 1 +Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] +[310/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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 @@ -15853,1147 +17030,6 @@ 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ note: ‘atnb’ was declared here -[310/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:1516:27: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:61: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:35: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:16: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1516:18: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1517:14: - - 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1517:17: - - 1517 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:53: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1522:72: - - 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1522:28: - - 1522 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:38: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:41: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:35: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:44: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:18: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:57: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:29: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:20: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:47: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:50: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1521:32: - - 1521 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1475:21: - - 1475 | & thr, nao, nbf, at, xyz, trans, P, Pew, g, sigma, dHdcn, dHdq) - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1518:47: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:57: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:48: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:21: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:18: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:21: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:37: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:44: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:25: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:34: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1518:43: - - 1518 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1519:30: - - 1519 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:57: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:53: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:48: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:15: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1520:22: - - 1520 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:31: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:37: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:43: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:27: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:30: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:33: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:36: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1516:16: - - 1516 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:16: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:21: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1514:26: - - 1514 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1515:24: - - 1515 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:17: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:20: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1535:23: - - 1535 | integer :: tx,ty,tz - | 1 -Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:27: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:61: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:35: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:16: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:18: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1283:14: - - 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1283:17: - - 1283 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3),rij2,t(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:53: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1288:72: - - 1288 | integer ip,jp,iat,jat,kat,ati,atj,ish,jsh,icao,jcao,iao,jao,ixyz,jxyz - | 1 -Warning: Unused variable ‘jxyz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:38: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:41: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:35: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:44: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:18: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:57: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:29: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:20: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:47: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:50: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1287:32: - - 1287 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,lin,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1240:21: - - 1240 | & thr, nao, nbf, at, xyz, lattice, P, Pew, g, sigma, dHdcn, dHdq, wsc) - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1284:47: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:57: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:48: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:21: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:18: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:21: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:37: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:44: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:25: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:34: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1284:43: - - 1284 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1285:30: - - 1285 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:57: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:53: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:48: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:15: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1286:22: - - 1286 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:31: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:37: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:43: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:27: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:30: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:33: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:36: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1282:16: - - 1282 | real(wp) thr2,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:16: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:21: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1280:26: - - 1280 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1281:24: - - 1281 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4 - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:47: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:45: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:19: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:14: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:17: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:20: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:38: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1084:27: - - 1084 | real(wp) ri(3),rj(3),f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1084:30: - - 1084 | real(wp) ri(3),rj(3),f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1092:14: - - 1092 | integer kat - | 1 -Warning: Unused variable ‘kat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:38: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:41: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:35: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:44: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:18: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:29: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:20: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:47: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:50: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1073:32: - - 1073 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1043:71: - - 1043 | subroutine pbc_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:1086:55: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1086:27: - - 1086 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:18: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:21: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:34: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:30: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1075:25: - - 1075 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:15: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1087:22: - - 1087 | real(wp) sstmp(6,6) !TESTST - | 1 -Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:36: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:42: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:27: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:30: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:33: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:36: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:16: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:21: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:26: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1074:31: - - 1074 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:1076:24: - - 1076 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:47: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:45: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:19: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:14: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:17: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:20: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:38: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:892:32: - - 892 | real(wp) ri(3),rj(3),t(3),f1,f2 - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:892:35: - - 892 | real(wp) ri(3),rj(3),t(3),f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:38: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:41: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:35: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:44: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:18: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:29: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:20: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:47: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:50: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:881:32: - - 881 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:849:71: - - 849 | subroutine ccm_build_SH0(nShell, hData, selfEnergy, nat, at, basis, nbf, nao, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:894:55: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:894:27: - - 894 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(3,6,6),qq(6,6,6),tmp(6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:18: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:21: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:34: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:30: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:883:25: - - 883 | real(wp) dx,dy,dz,s00r,s00l,s00,alpj - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:15: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:895:22: - - 895 | real(wp) sstmp(6,6) !TESTST - | 1 -Warning: Unused variable ‘sstmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:36: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:42: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:27: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:30: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:33: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:36: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:16: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:21: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:26: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:882:31: - - 882 | real(wp) tmp1,tmp2,tmp3,tmp4,step,step2 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:884:24: - - 884 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,f,ci,cc,cj,alpi,rab2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:17: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:19: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:740:19: - - 740 | real(wp) :: r2,r,dr,rab - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:740:17: - - 740 | real(wp) :: r2,r,dr,rab - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:733:24: - - 733 | integer :: i,j,k,wsAt - | 1 -Warning: Unused variable ‘wsat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:664:26: - - 664 | real(wp) :: ri(3),dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:663:17: - - 663 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:663:21: - - 663 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:662:19: - - 662 | integer :: i,j,k,lin - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:662:23: - - 662 | integer :: i,j,k,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:664:20: - - 664 | real(wp) :: ri(3),dr(3) - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:27: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘tx’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:30: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘ty’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:674:33: - - 674 | integer :: latrep(3),tx,ty,tz,itr - | 1 -Warning: Unused variable ‘tz’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:43: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:198:51: - - 198 | real(wp),allocatable,dimension(:) :: aux - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:165:19: - - 165 | real(wp) :: den2 - | 1 -Warning: Unused variable ‘den2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:166:19: - - 166 | real(wp) :: den4 - | 1 -Warning: Unused variable ‘den4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:160:51: - - 160 | real(wp) , allocatable, dimension(:,:,:) :: dlcn - | 1 -Warning: Unused variable ‘dlcn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:138:18: - - 138 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:195:52: - - 195 | real(wp),allocatable,dimension(:) :: ev_s - | 1 -Warning: Unused variable ‘ev_s’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:140:16: - - 140 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:158:52: - - 158 | real(wp) , allocatable, dimension(:,:,:) :: grab0 - | 1 -Warning: Unused variable ‘grab0’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:48:57: - - 48 | (env,mol,wfn,basis,xtbData,gbsa,egap,et,prlevel,grd,ccm,acc,etot,gradient,sigma,res) - | 1 -Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] -../src/peeq_module.f90:161:51: - - 161 | real(wp), dimension(2) :: hbpi - | 1 -Warning: Unused variable ‘hbpi’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:162:51: - - 162 | real(wp), dimension(2) :: hbpj - | 1 -Warning: Unused variable ‘hbpj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:171:18: - - 171 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:131:16: - - 131 | integer :: il,jl - | 1 -Warning: Unused variable ‘il’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:196:52: - - 196 | integer :: info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:19: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:131:19: - - 131 | integer :: il,jl - | 1 -Warning: Unused variable ‘jl’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:167:19: - - 167 | real(wp) :: ken2 - | 1 -Warning: Unused variable ‘ken2’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:168:19: - - 168 | real(wp) :: ken4 - | 1 -Warning: Unused variable ‘ken4’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:46: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:159:50: - - 159 | real(wp) , allocatable, dimension(:) :: lcn - | 1 -Warning: Unused variable ‘lcn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:197:53: - - 197 | integer :: lwork - | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:130:27: - - 130 | integer :: ii,jj,i,j,k,m,iat,jat,ati,atj,kk - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:170:17: - - 170 | integer :: nh - | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:169:18: - - 169 | integer :: nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:157:51: - - 157 | real(wp) , allocatable, dimension(:) :: rab0 - | 1 -Warning: Unused variable ‘rab0’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:121:23: - - 121 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:194:52: - - 194 | real(wp),allocatable,dimension(:,:) :: Stmp - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/peeq_module.f90:199:22: - - 199 | real(wp) :: test(1) - | 1 -Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] [311/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=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.f90:389:47: @@ -18650,10 +18686,11 @@ note: ‘xyz_pocket.offset’ was declared here [336/348] 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 [337/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 -[338/348] 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/14 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../.. -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,-rpath-link,/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 -[339/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 +[338/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 +[339/348] 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/14 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../.. -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,-rpath-link,/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 [340/348] 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/14 -L/usr/lib/aarch64-linux-gnu -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../aarch64-linux-gnu -L/usr/lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../../../lib -L/lib/aarch64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/aarch64-linux-gnu/14/../../.. -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,-rpath-link,/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 -[341/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 +[341/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 +[342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 @@ -18664,7 +18701,6 @@ 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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 [343/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-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: @@ -18955,10 +18991,10 @@ ninja: Entering directory `/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu' ninja: no work to do. 1/1 C API RUNNING ->>> 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_=223 MESON_TEST_ITERATION=1 LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 XTBPATH=/build/reproducible-path/xtb-6.7.1 /build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu/test/api/xtb_c_test +>>> UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MESON_TEST_ITERATION=1 XTBPATH=/build/reproducible-path/xtb-6.7.1 PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 MALLOC_PERTURB_=237 LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-aarch64-linux-gnu /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 +-1- xtb_api_getEnergy: Energy is not available in results ................................................... : SETUP : @@ -18992,7 +19028,7 @@ 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 + 9 -8.5855735 -0.177261E-09 0.154E-04 7.00 245.1 T *** convergence criteria satisfied after 9 iterations *** @@ -19017,14 +19053,14 @@ HL-Gap 0.2572668 Eh 7.0006 eV Fermi-level -0.2713019 Eh -7.3825 eV - SCC (total) 0 d, 0 h, 0 min, 0.351 sec - SCC setup ... 0 min, 0.007 sec ( 2.088%) - Dispersion ... 0 min, 0.016 sec ( 4.595%) - classical contributions ... 0 min, 0.016 sec ( 4.421%) - integral evaluation ... 0 min, 0.028 sec ( 7.901%) - iterations ... 0 min, 0.217 sec ( 61.693%) - molecular gradient ... 0 min, 0.068 sec ( 19.222%) - printout ... 0 min, 0.000 sec ( 0.059%) + SCC (total) 0 d, 0 h, 0 min, 0.054 sec + SCC setup ... 0 min, 0.003 sec ( 5.863%) + Dispersion ... 0 min, 0.005 sec ( 8.644%) + classical contributions ... 0 min, 0.004 sec ( 6.658%) + integral evaluation ... 0 min, 0.001 sec ( 2.663%) + iterations ... 0 min, 0.032 sec ( 58.821%) + molecular gradient ... 0 min, 0.009 sec ( 16.939%) + printout ... 0 min, 0.000 sec ( 0.345%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19074,7 +19110,7 @@ 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 + 7 -8.5870327 -0.420222E-09 0.519E-05 6.98 728.9 T *** convergence criteria satisfied after 7 iterations *** @@ -19099,14 +19135,14 @@ HL-Gap 0.2566845 Eh 6.9847 eV Fermi-level -0.2703598 Eh -7.3569 eV - SCC (total) 0 d, 0 h, 0 min, 0.308 sec - SCC setup ... 0 min, 0.015 sec ( 4.996%) - Dispersion ... 0 min, 0.016 sec ( 5.200%) - classical contributions ... 0 min, 0.008 sec ( 2.635%) - integral evaluation ... 0 min, 0.028 sec ( 9.039%) - iterations ... 0 min, 0.168 sec ( 54.694%) - molecular gradient ... 0 min, 0.072 sec ( 23.385%) - printout ... 0 min, 0.000 sec ( 0.035%) + SCC (total) 0 d, 0 h, 0 min, 0.185 sec + SCC setup ... 0 min, 0.006 sec ( 3.250%) + Dispersion ... 0 min, 0.008 sec ( 4.562%) + classical contributions ... 0 min, 0.004 sec ( 2.105%) + integral evaluation ... 0 min, 0.014 sec ( 7.390%) + iterations ... 0 min, 0.113 sec ( 61.438%) + molecular gradient ... 0 min, 0.039 sec ( 21.188%) + printout ... 0 min, 0.000 sec ( 0.047%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19128,7 +19164,7 @@ :: -> Gshift 0.001857443127 Eh :: :: repulsion energy 0.203094039539 Eh :: :: add. restraining 0.000000000000 Eh :: - :: total charge 0.000000000000 e :: + :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: @@ -19193,14 +19229,14 @@ HL-Gap 0.2970272 Eh 8.0825 eV Fermi-level -0.2812795 Eh -7.6540 eV - SCC (total) 0 d, 0 h, 0 min, 0.586 sec - SCC setup ... 0 min, 0.008 sec ( 1.364%) - Dispersion ... 0 min, 0.016 sec ( 2.699%) - classical contributions ... 0 min, 0.008 sec ( 1.315%) - integral evaluation ... 0 min, 0.028 sec ( 4.708%) - iterations ... 0 min, 0.493 sec ( 84.083%) - molecular gradient ... 0 min, 0.032 sec ( 5.451%) - printout ... 0 min, 0.002 sec ( 0.369%) + SCC (total) 0 d, 0 h, 0 min, 0.392 sec + SCC setup ... 0 min, 0.012 sec ( 3.007%) + Dispersion ... 0 min, 0.012 sec ( 3.077%) + classical contributions ... 0 min, 0.008 sec ( 2.129%) + integral evaluation ... 0 min, 0.033 sec ( 8.387%) + iterations ... 0 min, 0.283 sec ( 72.246%) + molecular gradient ... 0 min, 0.036 sec ( 9.215%) + printout ... 0 min, 0.008 sec ( 1.921%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19219,7 +19255,7 @@ ::::::::::::::::::::::::::::::::::::::::::::::::::::: ―――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――― -1/1 C API OK 1.37s +1/1 C API OK 0.74s Ok: 1 @@ -19281,10 +19317,10 @@ dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.1-2_arm64.deb'. -dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-2_arm64.deb'. dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.1-2_arm64.deb'. -dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.1-2_arm64.deb'. dpkg-deb: building package 'xtb' in '../xtb_6.7.1-2_arm64.deb'. +dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.1-2_arm64.deb'. +dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.1-2_arm64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.1-2_arm64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.1-2_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -19292,12 +19328,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2977495/tmp/hooks/B01_cleanup finished 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/151187 and its subdirectories -I: Current time: Wed Jul 30 14:49:51 -12 2025 -I: pbuilder-time-stamp: 1753930191 +I: removing directory /srv/workspace/pbuilder/2977495 and its subdirectories +I: Current time: Wed Sep 2 23:14:43 +14 2026 +I: pbuilder-time-stamp: 1788340483