Diff of the two buildlogs: -- --- b1/build.log 2024-11-25 06:04:40.611039088 +0000 +++ b2/build.log 2024-11-25 06:07:41.326831165 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Dec 28 00:24:47 -12 2025 -I: pbuilder-time-stamp: 1766924687 +I: Current time: Mon Nov 25 20:04:44 +14 2024 +I: pbuilder-time-stamp: 1732514684 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying increase-test-tolerance.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2783663/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2134310/tmp/hooks/D01_modify_environment starting +debug: Running on codethink02-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 Nov 25 06:04 /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/2134310/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2134310/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]="32" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.32(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='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='afd2429380794e19b9481f55c2cbf911' - 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='2783663' - PS1='# ' - PS2='> ' + INVOCATION_ID=7a5fe703e2674b7cbde382ba01e8dbd9 + 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=2134310 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.F8f3MDN8/pbuilderrc_H1Z0 --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.F8f3MDN8/b1 --logfile b1/build.log xtb_6.7.0-1.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.F8f3MDN8/pbuilderrc_r8MH --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.F8f3MDN8/b2 --logfile b2/build.log xtb_6.7.0-1.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 codethink01-arm64 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2783663/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2134310/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -218,7 +250,7 @@ Get: 87 http://deb.debian.org/debian unstable/main arm64 meson all 1.6.0-1 [628 kB] Get: 88 http://deb.debian.org/debian unstable/main arm64 pkgconf-bin arm64 1.8.1-4 [29.6 kB] Get: 89 http://deb.debian.org/debian unstable/main arm64 pkgconf arm64 1.8.1-4 [26.1 kB] -Fetched 49.7 MB in 0s (103 MB/s) +Fetched 49.7 MB in 0s (129 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal: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 ... 20083 files and directories currently installed.) @@ -520,8 +552,8 @@ Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Dec 28 12:25:26 UTC 2025. -Universal Time is now: Sun Dec 28 12:25:26 UTC 2025. +Local time is now: Mon Nov 25 06:05:10 UTC 2024. +Universal Time is now: Mon Nov 25 06:05:10 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -614,7 +646,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.0/ && 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_6.7.0-1_source.changes +I: user script /srv/workspace/pbuilder/2134310/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/2134310/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.0/ && 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_6.7.0-1_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.0-1 dpkg-buildpackage: info: source distribution unstable @@ -714,10 +750,7 @@ [8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 [9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 [10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -748,17 +781,20 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 [15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 [17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 [18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 [21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 [22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: @@ -787,19 +823,19 @@ | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] [23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 -[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 [25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 [31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 -[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 [33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 -[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 +[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 [37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: @@ -808,8 +844,7 @@ Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] [38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 [39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +[40/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -835,31 +870,50 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] +[41/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 [42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 [43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 -[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 -[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 -[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 -[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 +[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 [50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 -[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 [52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 [55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 [56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 -[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 -[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[61/347] cc -Ilibxtb.so.6.7.0.p -I. -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-6.7.0=. -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.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 +[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 +[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +../src/mctc/mctc_strings.f90:282:13: + + 282 | if(abs(rnum)>huge(inum)) then + | 1 +Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] +../src/mctc/mctc_strings.f90:263:5: + + 263 | rnum=rnumd + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[64/347] cc -Ilibxtb.so.6.7.0.p -I. -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-6.7.0=. -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.6.7.0.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.0.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 ) @@ -882,32 +936,8 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 -../src/mctc/mctc_strings.f90:282:13: - - 282 | if(abs(rnum)>huge(inum)) then - | 1 -Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] -../src/mctc/mctc_strings.f90:263:5: - - 263 | rnum=rnumd - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] [65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 -[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 ../src/solv/sasa.f90:156:21: 156 | real(wp) :: uj,uj3,ah3uj2 @@ -923,24 +953,12 @@ 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) - | 1 -Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] -../src/mctc/blas/wrap3.f90:61:31: - - 61 | character(len=1) :: tra, trb - | 1 -Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 -[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 -[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -1011,57 +1029,33 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 -../src/gfnff/topology.f90:151:0: +[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_param.f90.o -c ../src/type/param.f90 +[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +../src/mctc/blas/wrap3.f90:77:41: - 151 | 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] -[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 -../src/type/topology.f90:122:31: + 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) + | 1 +Warning: Unused dummy argument ‘cmat’ at (1) [-Wunused-dummy-argument] +../src/mctc/blas/wrap3.f90:61:31: - 122 | integer :: pos, last, length + 61 | character(len=1) :: tra, trb | 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] -[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 -../src/solv/born.f90:141:34: - - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | 1 -Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:27: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:33: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] -../src/solv/born.f90:70:39: - - 70 | real(wp) :: th, ch, alpi, beti, gami - | 1 -Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] -../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: +Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] +[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_options.f90.o -c ../src/type/options.f90 +[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +../src/gfnff/topology.f90:151:0: - 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 - | ^ -note: ‘r1’ was declared here -[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 + 151 | function any(self) result(tf) +Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_timer.f90.o -c ../src/type/timer.f90 ../src/type/timer.f90:175:23: 175 | msg = self%tag(i) @@ -1077,7 +1071,20 @@ 71 | real(wp) :: time_wall | 1 Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_topology.f90.o -c ../src/type/topology.f90 +../src/type/topology.f90:122:31: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘length’ declared at (1) [-Wunused-variable] +../src/type/topology.f90:122:17: + + 122 | integer :: pos, last, length + | 1 +Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] +[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[88/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom @@ -1143,10 +1150,39 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_born.f90.o -c ../src/solv/born.f90 +../src/solv/born.f90:141:34: + + 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 + | 1 +Warning: Unused variable ‘rh2’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:27: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘alpi’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:33: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘beti’ declared at (1) [-Wunused-variable] +../src/solv/born.f90:70:39: + + 70 | real(wp) :: th, ch, alpi, beti, gami + | 1 +Warning: Unused variable ‘gami’ declared at (1) [-Wunused-variable] +../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 [93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 ../src/anharmlib.f90:34:27: @@ -1164,8 +1200,25 @@ | ^ note: ‘mem’ was declared here [94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 +[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: + + 236 | subroutine getLog(self, message) + | 1 +Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/type/environment.f90:245:22: + + 245 | logical :: isError0 + | 1 +Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] +../src/type/environment.f90:187:18: + + 187 | integer :: iLog + | 1 +Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] +[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_bfgs.f90.o -c ../src/bfgs.f90 ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD @@ -1221,7 +1274,7 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 +[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1282,8 +1335,7 @@ 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] -[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 +[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_elem.f90.o -c ../src/elem.f90 ../src/elem.f90:48:8: 48 | do j=1,l @@ -1294,103 +1346,7 @@ 45 | if(key1(i:i).ne.' ') L=i | ^ note: ‘l’ was declared here -[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 -../src/expire.f90:27:20: - - 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] -../src/expire.f90:30:9: - - 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/expire.f90:23:15: - - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: - - 236 | subroutine getLog(self, message) - | 1 -Warning: ‘getlog’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/type/environment.f90:245:22: - - 245 | logical :: isError0 - | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: - - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 -[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 -[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 -[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 +[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -1431,7 +1387,23 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -1682,31 +1654,107 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: +[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_drsp.f.o -c ../src/drsp.f +../src/drsp.f:185:72: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: + 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: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: + 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: - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.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 +[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 ../src/ptb/data.f90:277:39: 277 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:79:38: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:31: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:38: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:47: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe @@ -1822,8 +1870,48 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 +[111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 +[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 +[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 +[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_expire.f90.o -c ../src/expire.f90 +../src/expire.f90:27:20: + + 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: + + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: + + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_features.F90.o -c ../src/features.F90 +[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn @@ -1929,77 +2017,38 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 -[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: - - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: - - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: +[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_foden.f90.o -c ../src/foden.f90 +[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +../src/mctc/lapack/trf.f90:393:47: - 34 | subroutine loadRestart(env, chk, fname, success) + 393 | integer :: info, n, stat_alloc, stat_dealloc, nn | 1 -Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_input.F90.o -c ../src/solv/input.F90 -../src/solv/input.F90:96:0: +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +../src/mctc/lapack/trf.f90:362:47: - 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & -Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_define.f90.o -c ../src/define.f90 -[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_fragment.f90.o -c ../src/fragment.f90 + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) @@ -2010,8 +2059,8 @@ 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] -[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 +[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ifind.f90.o -c ../src/ifind.f90 ../src/ifind.f90:33:18: 33 | end function ifind @@ -2022,8 +2071,7 @@ 22 | integer i,mem | ^ note: ‘mem’ was declared here -[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 +[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) @@ -2039,18 +2087,44 @@ 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: +[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +../src/gfnff/frag_hess.f90:207:36: - 393 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -../src/mctc/lapack/trf.f90:362:47: + 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: - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + 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 ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 +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] +[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 +[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -2716,45 +2790,8 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin.f90.o -c ../src/lin.f90 -[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[136/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 ../src/xtb/data.f90:690:42: 690 | integer :: nElem, iZp, iSh, lAng, iKind @@ -2770,8 +2807,8 @@ 368 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 +[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lindh.f90.o -c ../src/lindh.f90 ../src/lindh.f90:21:12: 21 | integer k, l @@ -2822,8 +2859,54 @@ 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_locmode.f90.o -c ../src/locmode.f90 +[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 +../src/matinv.f90:47:21: + + 47 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:55:21: + + 55 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:63:32: + + 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:73:32: + + 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:77:15: + + 77 | a(k,k) = 1.0/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:90:21: + + 90 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:98:21: + + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 + | 1 +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: + + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) @@ -2874,23 +2957,6 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] [144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 ../src/xtb/halogen.f90:47:20: @@ -2922,20 +2988,26 @@ 45 | real(wp) :: cc,r0ax,t13,t14,t16 | 1 Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: +[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs - | 1 -Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:122:37: + 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: - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 + 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] +[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 [147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 +[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_onetri.f90.o -c ../src/onetri.f90 ../src/onetri.f90:59:68: 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm @@ -2952,9 +3024,20 @@ 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) -[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_neighbor.f90.o -c ../src/neighbor.f90 +[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 +[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -3035,44 +3118,80 @@ 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_matinv.f90.o -c ../src/matinv.f90 -../src/matinv.f90:47:21: +[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 +[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intpack.f90.o -c ../src/intpack.f90 +../src/intpack.f90:1436:29: - 47 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:55:21: + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: - 55 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:63:32: + 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: - 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:73:32: + 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: - 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:77:15: + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 77 | a(k,k) = 1.0/biga + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: + + 407 | integer :: i,j,k | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:90:21: +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 90 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:98:21: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: - 98 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus @@ -3154,94 +3273,6 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘e_diis.dim[1].ubound’ was declared here -[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pbc.f90.o -c ../src/pbc.f90 -[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 [163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_broyden.f90.o -c ../src/broyden.f90 ../src/broyden.f90:42:14: @@ -3319,8 +3350,54 @@ 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] -[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 -[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 ../src/mctc/linalg.f90:232:109: 21 | use xtb_mctc_blas @@ -3339,7 +3416,20 @@ 271 | real(sp),allocatable :: temp(:) | 1 Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 +[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:51:22: + + 51 | integer :: i, j, ii + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_makel.f90.o -c ../src/makel.f90 +[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hlex.f90.o -c ../src/hlex.f90 ../src/hlex.f90:20:22: 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) @@ -3365,60 +3455,6 @@ 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] -[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:51:22: - - 51 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[170/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] [172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_readl.f90.o -c ../src/readl.f90 ../src/readl.f90:121:5: @@ -3471,7 +3507,43 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +../src/rmrottr.f90:97:25: + + 97 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:26: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:41: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:46: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:31: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:51: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:36: + + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] +[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 ../src/shiftlp.f90:19:23: 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) @@ -3507,43 +3579,20 @@ 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ note: ‘zsave’ was declared here -[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 -../src/rmrottr.f90:97:25: - - 97 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:26: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:41: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:46: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:31: - - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:51: +[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:36: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 +[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 +[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) @@ -3604,19 +3653,14 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_slater.f90.o -c ../src/slater.f90 -[179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_surfac.f.o -c ../src/surfac.f + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 +[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -3627,27 +3671,13 @@ 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline2.f90.o -c ../src/spline2.f90 -[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_timing.f90.o -c ../src/timing.f90 -[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: - - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] [183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_setparam.f90.o -c ../src/setparam.f90 ../src/setparam.f90:210:26: 210 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_thermo.f90.o -c ../src/thermo.f90 +[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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, & @@ -3693,6 +3723,12 @@ 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] [186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_getname.f90.o -c ../src/getname.f90 [187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: @@ -3907,99 +3943,7 @@ 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 +[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 @@ -4025,7 +3969,7 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 +[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lopt.f90.o -c ../src/lopt.f90 ../src/lopt.f90:235:9: 235 | 200 continue @@ -4081,42 +4025,248 @@ 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: +[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lidep.f90.o -c ../src/lidep.f90 +../src/lidep.f90:520:49: - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:520:27: - 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) - | 1 -Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] -../src/cube.f90:63:23: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:15: - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/cube.f90:62:18: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:44: - 62 | real*8 thr,thr3,intcut,intcut2,boff - | 1 -Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:55: + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/cube.f90:63:30: + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:45: - 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -../src/cube.f90:64:53: + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: - 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:35: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:42: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:53: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:48: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:26: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:44: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:487:45: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:35: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:17: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:35: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:42: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:491:46: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:52: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:433:20: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:433:22: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lidep.f90:423:31: + + 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) + | 1 +Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:364:24: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/lidep.f90:364:19: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:173:16: + + 173 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:34: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:42: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:19: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 +[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] [195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_qpot.f90.o -c ../src/qpot.f90 ../src/qpot.f90:202:48: @@ -4218,7 +4368,225 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_aespot.f90.o -c ../src/aespot.f90 +[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 +[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: + + 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/cube.f90:38:41: + + 38 | subroutine cube(n,nmo,nbf,xyz,at,cmo,eval,occ,fname,basis) + | 1 +Warning: Unused dummy argument ‘eval’ at (1) [-Wunused-dummy-argument] +../src/cube.f90:63:23: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/cube.f90:62:18: + + 62 | real*8 thr,thr3,intcut,intcut2,boff + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/cube.f90:63:30: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 +[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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/) @@ -4619,448 +4987,25 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:520:27: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:15: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:44: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:45: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: - - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: - - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: - - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:48: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:26: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:491:36: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:44: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:487:45: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:35: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:17: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:35: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:42: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:491:46: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:52: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:433:20: - - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:433:22: - - 433 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lidep.f90:423:31: - - 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) - | 1 -Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:364:24: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/lidep.f90:364:19: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:173:16: - - 173 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:34: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:42: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:19: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:25: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:27: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: - - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: - - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: - - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: - - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: - - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: - - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: - - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: - - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: - - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: - - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: - - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 -[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 -../src/axis_trafo.f90:369:5: - - 369 | 80 evec(j,1)=-evec(j,1) - | 1 -Warning: Label 80 at (1) defined but not used [-Wunused-label] -../src/axis_trafo.f90:305:34: - - 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:206:30: - - 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:115:28: - - 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../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] -[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 -[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: - - 269 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: - - 66 | subroutine read_pcem(iunit,env,pcem,jData) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +../src/io/reader/orca.f90:50:41: - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: + 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: - 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] -[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_esp.f.o -c ../src/esp.f + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_esp.f.o -c ../src/esp.f ../src/esp.f:404:17: 404 | integer i,j,k,nbin,bin(10) @@ -5176,288 +5121,97 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: +[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: - 275 | integer :: i,j,k,m,nm,ntot,mm + 410 | real(wp) :: a,b,v | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: - 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: + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: - 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: + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: - 276 | real(wp) :: r,sum3(3),one + 344 | real(wp) :: a,b,v | 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: +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: - 36 | real(wp) norm + 332 | real(wp) :: a,b,v | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 -[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: - 36 | integer :: i,j,k,iref,iat + 332 | real(wp) :: a,b,v | 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 -[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: - 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: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: - 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: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: - 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: + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +../src/lbfgs_anc/lbfgs.f90:161:25: - 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: + 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: - 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: + 117 | integer :: thisiter, lastiter, mem + | 1 +Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/lbfgs.f90:67:40: - 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& + 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) | 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: +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_intgrad.f90.o -c ../src/intgrad.f90 + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -5838,407 +5592,385 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 -../src/solv/gbsa.f90:1136:18: - - 1136 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:17: +[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 +[226/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 +[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 +[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_filetools.F90.o -c ../src/filetools.F90 +[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + 269 | integer :: i,j | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:26: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:45: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:33: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:48: + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 +../src/disp/dftd3.f90:745:60: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:33: + 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: - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:20: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:30: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:32: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:36: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:63: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:42: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:20: + 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: - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:22: + 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: - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:25: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:24: + 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: - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + 696 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:29: +Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:696:40: - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:17: + 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: - 1098 | real(wp) :: gg,expa,aii,egb + 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 ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:21: +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:36: - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:28: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:41: - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:15: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:693:22: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:17: + 693 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:695:25: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:19: + 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: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1092:16: + 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: - 1092 | integer :: kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:23: + 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: - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:52: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:17: + 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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:22: + 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: - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:24: + 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: - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:28: + 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: - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:20: + 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: - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:20: + 72 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f90:884:0: - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1033:40: + 884 | elemental function pair_scale(iat, jat) result(scale) +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 +../src/disp/ncoord.f90:1041:34: - 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:1012:26: + 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: - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:24: + 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: - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1012:19: + 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: - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:17: + 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: - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1015:16: + 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: - 1015 | integer :: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:22: + 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: - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1013:34: + 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: - 1013 | real(wp) :: smaxd, sasad, sasaw - | 1 -Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:18: + 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: - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:36: + 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: - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:32: + 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: - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:28: + 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: - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:23: + 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: - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:18: + 346 | real(wp) :: expterm + | 1 +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:932:49: + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: - 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:948:18: + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: - 948 | real(wp) rcutn2, lrcut2, srcut2 + 67 | real(wp) :: r,f,rco | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:851:18: +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: - 851 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:603:32: + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:37: + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +../src/gfnff/neighbor.f90:604:33: - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + 604 | integer :: i,j,s,k,kk, lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:603:37: + + 603 | integer :: trVecInt2(3,iTrDim) | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:52: +Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:555:48: - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:35: + 555 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum + | 1 +Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:525:20: - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:45: + 525 | integer :: j,k,iTr,counter,counter2 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:377:21: - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:30: + 377 | integer :: indx + | 1 +Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:107:36: - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:40: + 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) + | 1 +Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/neighbor.f90:296:17: - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:29: + 296 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then + | ^ +Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/neighbor.f90:144:20: - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:39: + 144 | real(wp) :: sh + | ^ +note: ‘sh’ was declared here +[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 +../src/type/anc.f90:365:84: - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:64: + 20 | use xtb_mctc_blas + | 2 +...... + 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/type/anc.f90:361:18: - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:34: + 361 | real(wp) :: dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:17: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:39: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:19: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:44: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:21: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:220:29: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:359:15: - 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_io_writer.f90.o -c ../src/io/writer.f90 -../src/io/writer.f90:36:66: + 359 | integer :: m,i,j,k + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/type/anc.f90:225:30: - 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) - | 1 -Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coffee.f90.o -c ../src/coffee.f90 -[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_data.f90.o -c ../src/iff/data.f90 -[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 -../src/docking/param.f90:1016:41: + 225 | subroutine generate_anc_packed(self,xyz,hess,pr) + | ^ +Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] +[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: - 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:997:20: - - 997 | integer :: iat, i, j - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:997:26: - - 997 | integer :: iat, i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:37: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:971:19: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: - 971 | real(wp) :: r, tr, xi(3), cntmp - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:899:29: + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:899:35: + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: - 899 | & lmo1, lmo2, rlmo1, rlmo2) - | 1 -Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:710:18: + 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: - 710 | integer :: i, j + 36 | integer :: i,j,k,iref,iat | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:577:18: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: - 577 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:564:18: + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: - 564 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/param.f90:327:59: + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: - 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) - | 1 -Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] -../src/docking/param.f90:327:63: + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: - 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] -[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) @@ -6414,23 +6146,7 @@ 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: - - 117 | integer :: thisiter, lastiter, mem - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/lbfgs.f90:67:40: - - 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 +[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 ../src/solv/cpx.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) @@ -6496,804 +6212,516 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 -[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: +[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:369:5: - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_data.f90.o -c ../src/type/data.f90 -[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 -../src/generate_wsc.f90:32:24: + 369 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:305:34: - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 -../src/disp/dftd3.f90:745:60: + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: - 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: + 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:115:28: - 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: + 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:21:27: - 693 | integer :: iat, jat, ati, atj, ij, img + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 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: +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +../src/solv/gbsa.f90:1136:18: - 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: + 1136 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:17: - 693 | integer :: iat, jat, ati, atj, ij, img + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 | 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: +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: - 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: + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: - 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: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:33: - 695 | real(wp) :: r4r2ij, r0, rij(3), r2, t6, t8, t10, d6, d8, d10 + 1099 | real(wp) :: r0vdw,r01,r02,ar02 | 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: +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: - 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: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:33: - 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: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:20: - 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: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:30: - 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: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:36: - 72 | integer :: iat, ati, iref, icount + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 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] -[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:42: - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg | 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: +Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:20: - 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: + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:22: - 346 | real(wp) :: expterm + 1098 | real(wp) :: gg,expa,aii,egb | 1 -Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:292:34: +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:25: - 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_anc.f90.o -c ../src/type/anc.f90 -../src/type/anc.f90:365:84: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:24: - 20 | use xtb_mctc_blas - | 2 -...... - 365 | call dgemv('n',self%n3,self%nvar,1.0_wp,self%B,self%n3,self%coord,1,1.0_wp,xyz,1) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/type/anc.f90:361:18: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:29: - 361 | real(wp) :: dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:17: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:17: - 359 | integer :: m,i,j,k + 1098 | real(wp) :: gg,expa,aii,egb | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:19: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:21: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:359:15: - - 359 | integer :: m,i,j,k - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/type/anc.f90:225:30: - - 225 | subroutine generate_anc_packed(self,xyz,hess,pr) - | ^ -Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 -../src/type/coulomb.f90:177:21: +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:21: - 177 | logical :: exitRun + 1100 | real(wp) :: grddbi,grddbj | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:28: - 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: + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:15: - 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: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:17: - 892 | integer :: i, j, iat, counter - | 1 + 1091 | integer :: i,j,k,nnj + | 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: +../src/solv/gbsa.f90:1091:19: - 732 | integer :: i, j, ati, atj - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:729:48: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1092:16: - 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: + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: - 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: + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: - 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: + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:17: - 729 | real(wp) :: r, a(6), u(3, 3), ee(3), jij12, jij21, qq, oner, shift, expo2 - | 1 + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 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: +../src/solv/gbsa.f90:1101:22: - 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: + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: - 687 | real(wp) :: apb, fn, s, e1, e2, c1, c2 - | 1 -Warning: Unused variable ‘fn’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:611:21: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: - 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: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: - 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: + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:20: - 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: + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1033:40: - 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: + 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:1012:26: - 612 | real(wp) :: vv1, vv2, v1, v2, abcd, eabcd + 1012 | real(wp) :: hbed, dhbed | 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: +Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:24: - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:28: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1012:19: - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:449:34: + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:17: - 449 | real(wp) :: edr1, edr2, edr3 - | 1 -Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:446:21: + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1015:16: - 446 | integer :: i, j, k, i1, i2, ij - | 1 + 1015 | integer :: j + | 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: +../src/solv/gbsa.f90:1011:22: - 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: + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1013:34: - 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: + 1013 | real(wp) :: smaxd, sasad, sasaw + | 1 +Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:18: - 385 | logical :: echo - | 1 -Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:387:36: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: - 387 | integer :: i, k, ii, j, jj, i0 + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 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: +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: - 387 | integer :: i, k, ii, j, jj, i0 + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 | 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: +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:28: - 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: + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:23: - 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: + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:18: - 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: + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: - 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: + 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:948:18: - 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: + 948 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: - 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: + 851 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:603:32: - 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: + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:37: - 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: + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:52: - 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: + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:35: - 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: + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:45: - 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: + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:30: - 76 | real(wp) :: R06, rmin, f, dc6, t6, t8, qt1, qt2, tmpr, rrr, p72, nn12 + 528 | subroutine getEnergy(self, env, qat, qsh, energy) | 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: +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:40: - 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: + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:29: - 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: + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:39: - 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: + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:64: - 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: + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:34: - 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: + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:39: - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijh’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:95:38: + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:44: - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘ijx’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:36: + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:220:29: - 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: + 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 +[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +../src/gfnff/gdisp0.f90:1072:60: - 95 | logical :: linear, ATM, ijh, ijx - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_energy.f90:93:50: + 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: - 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: + 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: - 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: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:32: - 96 | character(len=4) :: pgroup + 1020 | integer :: iat, jat, ati, atj, ij, img | 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: +Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:63: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:36: - 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: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:41: - 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: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘img’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1020:22: - 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: + 1020 | integer :: iat, jat, ati, atj, ij, img + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:1022:25: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.offset’ was declared here -../src/iff/iff_energy.f90:157:63: + 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: - 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: + 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: - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[0].ubound’ was declared here -../src/iff/iff_energy.f90:341:40: + 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: - 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: + 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: - 83 | real(wp),allocatable :: rab_solu_solv(:,:) - | ^ -note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 -../src/gfnff/neighbor.f90:604:33: + 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: - 604 | integer :: i,j,s,k,kk, lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:603:37: + 118 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:58:36: - 603 | integer :: trVecInt2(3,iTrDim) - | 1 -Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:555:48: + 58 | integer :: iat, ati, iref, icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +../src/gfnff/gdisp0.f90:43:28: - 555 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum - | 1 -Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:525:20: + 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: - 525 | integer :: j,k,iTr,counter,counter2 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:377:21: + 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: - 377 | integer :: indx - | 1 -Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:107:36: + 407 | subroutine disp_gradient_latp & + | ^ +Warning: ‘disp_gradient_latp’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:804:33: - 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) - | 1 -Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/neighbor.f90:296:17: + 804 | subroutine d3_full_gradient_neigh & + | ^ +Warning: ‘d3_full_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:865:28: - 296 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then - | ^ -Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/neighbor.f90:144:20: + 865 | subroutine d3_gradient_neigh & + | ^ +Warning: ‘d3_gradient_neigh’ defined but not used [-Wunused-function] +../src/gfnff/gdisp0.f90:1213:43: - 144 | real(wp) :: sh - | ^ -note: ‘sh’ was declared here -[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f + 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) + | ^ +Warning: ‘pair_scale’ defined but not used [-Wunused-function] +[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -7989,215 +7417,80 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +../src/type/coulomb.f90:177:21: - 30 | real(wp) :: norm,w + 177 | logical :: exitRun | 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] -[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: - 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: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘ati’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1020:32: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 -Warning: Unused variable ‘atj’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1022:63: + 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: - 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: + 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: - 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: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: - 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: + 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: - 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: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: - 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: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: - 1023 | real(wp) :: dE, dG(3), dS(3, 3), disp, ddisp + 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 -Warning: Unused variable ‘dg’ declared at (1) [-Wunused-variable] -../src/gfnff/gdisp0.f90:1023:40: +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: - 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: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 +../src/main/geometry.f90:131:16: - 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: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:132:18: - 1020 | integer :: iat, jat, ati, atj, ij, img - | 1 + 132 | integer :: iat,jat + | 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: +../src/main/geometry.f90:133:19: - 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] -[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 -../src/main/geometry.f90:131:16: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:18: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:19: - - 133 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:133:24: + 133 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:133:24: 133 | integer :: imax,imin | 1 @@ -8262,26 +7555,135 @@ 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iniq.f90.o -c ../src/iniq.f90 -[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: +[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_param.f90.o -c ../src/docking/param.f90 +../src/docking/param.f90:1016:41: - 187 | logical :: exist + 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:997:20: + + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:997:26: + + 997 | integer :: iat, i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:37: + + 971 | real(wp) :: r, tr, xi(3), cntmp + | 1 +Warning: Unused variable ‘cntmp’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:971:19: + + 971 | real(wp) :: r, tr, xi(3), cntmp | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:899:29: - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo1’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:899:35: + + 899 | & lmo1, lmo2, rlmo1, rlmo2) + | 1 +Warning: Unused dummy argument ‘lmo2’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:710:18: + + 710 | integer :: i, j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:577:18: + + 577 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:564:18: + + 564 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/param.f90:327:59: + + 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) + | 1 +Warning: Unused dummy argument ‘l1’ at (1) [-Wunused-dummy-argument] +../src/docking/param.f90:327:63: + + 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) + | 1 +Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] +[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) @@ -8307,650 +7709,146 @@ 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 -../src/constrain_param.f90:1569:19: - - 1569 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1567:18: +[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 +[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:198:32: - 1567 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1568:19: + 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:177:27: - 1568 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1570:19: + 177 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: - 1570 | logical :: ldum + 107 | logical :: exist | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:40: +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1535:19: +../src/restart.f90:47:19: - 1535 | real(wp) :: ddum + 47 | logical :: exist | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1538:16: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:46: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1538:18: +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_wrmo.f90.o -c ../src/wrmo.f90 +../src/wrmo.f90:18:34: - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1536:19: + 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: - 1536 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:24: + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +../src/sphereparam.f90:838:24: - 1537 | integer :: list(nat),nlist + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:30: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:50: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1426:20: - - 1426 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1408:51: +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:838:35: - 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1361:38: + 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: - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1377:19: - - 1377 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1381:16: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:44: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1381:18: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1378:19: - - 1378 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1379:20: +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:24: - 1379 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:48: + 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: - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1314:41: + 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: - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 + 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1330:19: +../src/sphereparam.f90:650:40: - 1330 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1334:16: + 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: - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:47: + 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: - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1334:18: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1331:19: - - 1331 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1332:20: - - 1332 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:51: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1243:19: - - 1243 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1245:34: - - 1245 | integer, allocatable :: list(:) - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1229:48: - - 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1151:39: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1164:19: - - 1164 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:45: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1165:19: - - 1165 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:49: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:963:29: - - 963 | real(wp) :: ddum,darray(3),min_z,max_z - | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:949:44: - - 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:964:19: - - 964 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:860:19: - - 860 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:408:20: - - 408 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:293:19: - - 293 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:288:16: - - 288 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:291:20: - - 291 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:272:47: +../src/sphereparam.f90:503:47: - 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:125:19: - - 125 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:120:15: - - 120 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:122:16: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:450:46: - 122 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:123:16: + 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: - 123 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:38: + 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: - 116 | character(len=:),allocatable :: key + 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:42: - - 118 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:117:38: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:345:38: - 117 | character(len=:),allocatable :: val + 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_header.f90.o -c ../src/header.f90 -[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 -../src/set_module.f90:2636:19: - - 2636 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2634:18: - - 2634 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2635:19: - - 2635 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2637:19: - - 2637 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2617:24: - - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2617:28: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:161:28: - 2617 | subroutine set_split(env,key,val) + 161 | subroutine getsphererad(n,at,xyz) | 1 -Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2617:32: - - 2617 | subroutine set_split(env,key,val) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2606:24: - - 2606 | subroutine set_natom(env,arg) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/set_module.f90:2611:18: - - 2611 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2542:18: - - 2542 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2545:19: - - 2545 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2518:19: - - 2518 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2516:18: - - 2516 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2517:19: - - 2517 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2519:19: - - 2519 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2456:18: - - 2456 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2468:23: - - 2468 | logical,save :: set8 = .true. - | 1 -Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2408:62: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: - 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv - | 1 -Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2401:18: + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: - 2401 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2406:16: + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: - 2406 | integer :: i + 168 | real(wp) :: x,y,z,f,rr,r | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2407:19: - - 2407 | integer :: narg - | 1 -Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2360:18: - - 2360 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2361:19: - - 2361 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2338:18: - - 2338 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2339:19: - - 2339 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2341:19: - - 2341 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2289:19: - - 2289 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2287:18: - - 2287 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2288:19: - - 2288 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2290:19: - - 2290 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2260:18: - - 2260 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2263:19: - - 2263 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2224:18: - - 2224 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2225:19: - - 2225 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2227:19: - - 2227 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2191:18: - - 2191 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2192:19: - - 2192 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2194:19: - - 2194 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2197:23: - - 2197 | logical,save :: set3 = .true. - | 1 -Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2147:18: - - 2147 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2150:19: - - 2150 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2063:18: - - 2063 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2029:18: - - 2029 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2032:19: - - 2032 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2001:18: - - 2001 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2002:19: - - 2002 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:2004:19: - - 2004 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1948:18: - - 1948 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1845:18: - - 1845 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1790:18: - - 1790 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1793:19: - - 1793 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1607:18: - - 1607 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1559:18: - - 1559 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1562:19: - - 1562 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1457:18: - - 1457 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1388:19: - - 1388 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1386:18: - - 1386 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1245:19: - - 1245 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1243:18: - - 1243 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1244:19: - - 1244 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1221:18: - - 1221 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1202:18: - - 1202 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/set_module.f90:1157:18: +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: - 1157 | integer :: err + 168 | real(wp) :: x,y,z,f,rr,r | 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: +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: - 437 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constr.f90.o -c ../src/constr.f90 + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -9076,407 +7974,537 @@ 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) | ^ note: ‘d2jk’ was declared here -[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:198:32: - - 198 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:177:27: +[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +../src/coulomb/gaussian.f90:145:21: - 177 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: - 107 | logical :: exist + 187 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: +[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 +../src/iff/iff_energy.f90:979:63: - 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: + 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: - 47 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 -../src/rdcoord2.f90:286:20: + 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: - 286 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: + 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: - 281 | character(len=:),allocatable :: wfile - | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: + 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: - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o -c ../src/iff/iff_lmo.f90 -../src/iff/iff_lmo.f90:560:35: + 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: - 560 | real(wp) :: ZERO, SINTH, COTH, ANORM, BNORM, COSTH - | 1 -Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:51: + 892 | integer :: i, j, iat, counter + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:877:63: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:56: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:504:61: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | 1 -Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:77:53: + 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: - 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) - | 1 -Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_lmo.f90:89:71: + 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: - 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 - | 1 -Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:20: + 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: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:48: + 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: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + 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 ‘dex’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:88:36: +Warning: Unused variable ‘jij12’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:729:55: - 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:89:56: + 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: - 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + 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 ‘lpcharge’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:29: +Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:731:65: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:90:35: + 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: - 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 - | 1 -Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] -../src/iff/iff_lmo.f90:31:20: + 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: - 31 | subroutine trflmo(mol, n, nl, c, cl) - | ^ -Warning: ‘trflmo’ defined but not used [-Wunused-function] -../src/iff/iff_lmo.f90:527:34: + 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: - 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then - | ^ -Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:506:41: + 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: - 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH - | ^ -note: ‘yxdist’ was declared here -../src/iff/iff_lmo.f90:549:33: + 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: - 549 | YL3 = YL2*COSTH - ZL1*SINTH - | ^ -Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:506:48: + 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: - 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH - | ^ -note: ‘costh’ was declared here -../src/iff/iff_lmo.f90:548:33: + 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: - 548 | YI3 = YI2*COSTH - ZI1*SINTH - | ^ -Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:36: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘yi2’ was declared here -../src/iff/iff_lmo.f90:549:33: + 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: - 549 | YL3 = YL2*COSTH - ZL1*SINTH - | ^ -Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:46: + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr1’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:28: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘yl2’ was declared here -../src/iff/iff_lmo.f90:567:33: + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:449:34: - 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then - | ^ -Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:21: + 449 | real(wp) :: edr1, edr2, edr3 + | 1 +Warning: Unused variable ‘edr3’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:446:21: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xi2’ was declared here -../src/iff/iff_lmo.f90:563:33: + 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: - 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then - | ^ -Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/iff/iff_lmo.f90:504:31: + 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: - 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 - | ^ -note: ‘xl2’ was declared here -[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 -../src/docking/set_module.f90:331:22: + 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: - 331 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:329:21: + 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: - 329 | integer :: err + 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 ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:330:22: +Warning: Unused variable ‘echo’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:387:36: - 330 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:332:22: + 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: - 332 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:242:19: + 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: - 242 | integer :: i + 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 ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:245:23: +Warning: Unused variable ‘lp’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:86:20: - 245 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:230:55: + 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: - 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/docking/set_module.f90:218:18: + 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: - 218 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:171:21: + 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: - 171 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/docking/set_module.f90:174:22: + 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: - 174 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -../src/type/calculator.f90:179:66: + 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: - 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: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[0]’ was declared here -../src/type/calculator.f90:180:66: + 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: - 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: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[3]’ was declared here -../src/type/calculator.f90:181:66: + 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: - 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: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[4]’ was declared here -../src/type/calculator.f90:182:66: + 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: - 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: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[6]’ was declared here -../src/type/calculator.f90:183:66: + 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: - 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: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[7]’ was declared here -../src/type/calculator.f90:184:66: + 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: - 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: + 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: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[8]’ was declared here -[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 -../src/tblite/calculator.F90:311:36: + 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: - 311 | subroutine writeInfo(self, unit, mol) + 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 dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:25: +Warning: Unused variable ‘j2’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:95:23: - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:311:31: + 95 | logical :: linear, ATM, ijh, ijx + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:93:50: - 311 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:42: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:14: + 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: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:24: + 96 | character(len=4) :: pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_energy.f90:76:48: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:38: + 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: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:37: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:54: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:63: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:245:27: + 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: - 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:246:31: + 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: - 246 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:47: + 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: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:52: + 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: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:203:41: + 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: - 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:52: + 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: - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) - | 1 -Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] -../src/tblite/calculator.F90:108:39: + 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: - 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + 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 dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +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 +[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 ../src/eeq_model.f90:1078:18: 1078 | real(wp) :: arg,tmp,dtmp @@ -9752,105 +8780,68 @@ 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 -../src/dipro.F90:78:52: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:45: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:35: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/dipro.F90:78:30: - - 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) - | 1 -Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 -../src/ptb/calculator.F90:183:45: - - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:17: - - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:27: - - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:41: +[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +../src/type/calculator.f90:179:66: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:40: + 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: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:57: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[0]’ was declared here +../src/type/calculator.f90:180:66: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:66: + 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: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:183:30: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[3]’ was declared here +../src/type/calculator.f90:181:66: - 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:184:34: + 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: - 184 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:108:57: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[4]’ was declared here +../src/type/calculator.f90:182:66: - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:122:22: + 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: - 122 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:24: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[6]’ was declared here +../src/type/calculator.f90:183:66: - 123 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:120:47: + 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: - 120 | character(len=:), allocatable :: filename - | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:121:20: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[7]’ was declared here +../src/type/calculator.f90:184:66: - 121 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:108:41: + 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: - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 -[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[8]’ was declared here +[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -10056,655 +9047,907 @@ 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: +[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: + 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: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: + 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: - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:297:19: + 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: - 297 | integer :: i,ich + 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] +[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +../src/constrain_param.f90:1569:19: + + 1569 | real(wp) :: ddum | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1567:18: - 301 | logical :: inmol + 1567 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1568:19: + + 1568 | integer :: idum | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1570:19: - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: + 1570 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:40: - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:202:27: + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1535:19: - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: + 1535 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1538:16: - 65 | integer :: i + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:46: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1538:18: + + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1536:19: + + 1536 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:24: + + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:30: + + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:50: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1426:20: + + 1426 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1408:51: + + 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1361:38: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1377:19: + + 1377 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1381:16: + + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:44: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1381:18: + + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1378:19: + + 1378 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1379:20: + + 1379 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:48: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1314:41: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1330:19: + + 1330 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1334:16: + + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:47: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1334:18: + + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1331:19: + + 1331 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1332:20: + + 1332 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:51: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1243:19: + + 1243 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1245:34: + + 1245 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1229:48: + + 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1151:39: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1164:19: + + 1164 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:45: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1165:19: + + 1165 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:49: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:963:29: + + 963 | real(wp) :: ddum,darray(3),min_z,max_z + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:949:44: + + 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:964:19: + + 964 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:860:19: + + 860 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:408:20: + + 408 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:293:19: + + 293 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:288:16: + + 288 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:291:20: + + 291 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:272:47: + + 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:125:19: + + 125 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:120:15: + + 120 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: +../src/constrain_param.f90:122:16: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: + 122 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:123:16: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:76: + 123 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:116:38: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:23: + 116 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:118:42: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:52: + 118 | character(len=:),allocatable :: newname + | 1 +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:117:38: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:36: + 117 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o -c ../src/tblite/calculator.F90 +../src/tblite/calculator.F90:311:36: - 547 | subroutine writeInfo(self, unit, mol) + 311 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: +../src/tblite/calculator.F90:311:25: - 547 | subroutine writeInfo(self, unit, mol) + 311 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: +../src/tblite/calculator.F90:311:31: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:35: + 311 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:42: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:38: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:14: - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:24: + + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:38: + + 246 | & energy, gradient, sigma, hlgap, results) | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:212:26: +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:37: - 212 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:54: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:63: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:52: + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:245:27: - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + 245 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:246:31: + + 246 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:47: + + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:52: + + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) | 1 -Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:112:19: +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:203:41: - 112 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:116:19: + 203 | subroutine newTBLiteWavefunction(env, mol, calc, chk) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:52: - 116 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:113:25: + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘input’ at (1) [-Wunused-dummy-argument] +../src/tblite/calculator.F90:108:39: - 113 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:85:63: + 108 | subroutine newTBLiteCalculator(env, mol, calc, input) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro.F90.o -c ../src/dipro.F90 +../src/dipro.F90:78:52: - 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:504:6: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘dipro’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:45: - 504 | if(nl.lt.2)then - | ^ -Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/turbomole.f90:467:26: + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘fragment’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:35: - 467 | integer n, iunit, i, nl, j, nn - | ^ -note: ‘nl’ was declared here -[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/dipro.F90:78:30: + + 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) + | 1 +Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] +[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_vertical.f90.o -c ../src/vertical.f90 +[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_set_module.f90.o -c ../src/set_module.f90 +../src/set_module.f90:2636:19: - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: + 2636 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2634:18: - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: + 2634 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2635:19: - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: + 2635 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2637:19: - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 -../src/dynamic.f90:895:0: + 2637 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2617:24: - 895 | integer function irand(n) -Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/dynamic.f90:805:3: + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2617:28: - 805 | 20 call ekinet(n,velo,mass,edum) - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/dynamic.f90:899:9: + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘key’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2617:32: - 899 | irand=n*x - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:249:10: + 2617 | subroutine set_split(env,key,val) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2606:24: - 249 | cdump0=set%dump_md/set%tstep_md ! scoord - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:250:12: + 2606 | subroutine set_natom(env,arg) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/set_module.f90:2611:18: - 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:273:8: + 2611 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2542:18: - 273 | nmax=tmax*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:274:24: + 2542 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2545:19: - 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:897:14: + 2545 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2518:19: - 897 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:862:35: + 2518 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2516:18: - 862 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:861:14: + 2516 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2517:19: - 861 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:858:14: + 2517 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2519:19: - 858 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:835:40: + 2519 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2456:18: - 835 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:787:23: + 2456 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2468:23: - 787 | integer iat(n),nh,i,j + 2468 | logical,save :: set8 = .true. | 1 -Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:732:26: +Warning: Unused variable ‘set8’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2408:62: - 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/dynamic.f90:180:38: + 2408 | character(len=p_str_length),dimension(p_arg_length) :: argv + | 1 +Warning: Unused variable ‘argv’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2401:18: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:32: + 2401 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2406:16: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:47: + 2406 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2407:19: - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:40: + 2407 | integer :: narg + | 1 +Warning: Unused variable ‘narg’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2360:18: - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:49: + 2360 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2361:19: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:18: + 2361 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2338:18: - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + 2338 | integer :: err | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:24: - - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:17: +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2339:19: - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:202:19: + 2339 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2341:19: - 202 | logical :: exist + 2341 | logical :: ldum | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:200:40: +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2289:19: - 200 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:28: + 2289 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2287:18: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:58: + 2287 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2288:19: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:22: + 2288 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2290:19: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:34: + 2290 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2260:18: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:31: + 2260 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2263:19: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:25: + 2263 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2224:18: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:37: + 2224 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2225:19: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:59: + 2225 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2227:19: - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 + 2227 | logical :: ldum + | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:42: +../src/set_module.f90:2191:18: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:19: + 2191 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2192:19: - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + 2192 | integer :: idum | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:193:36: - - 193 | real(wp),allocatable :: tmpx(:,:) - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:42: +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2194:19: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:37: + 2194 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2197:23: - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:633:15: + 2197 | logical,save :: set3 = .true. + | 1 +Warning: Unused variable ‘set3’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2147:18: - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: + 2147 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2150:19: - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].stride’ was declared here -../src/dynamic.f90:633:15: + 2150 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2063:18: - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: + 2063 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2029:18: - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.offset’ was declared here -[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 -../src/main/json.F90:591:28: + 2029 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2032:19: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:45: + 2032 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2001:18: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:12: + 2001 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2002:19: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:17: + 2002 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:2004:19: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:36: + 2004 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1948:18: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: + 1948 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1845:18: - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: + 1845 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1790:18: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:28: + 1790 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1793:19: - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:140:35: + 1793 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1607:18: - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: + 1607 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1559:18: - 187 | subroutine write_json_bondorder(ijson, mol, wfn) - | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: + 1559 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1562:19: - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:271:23: + 1562 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1457:18: - 271 | subroutine checkExe(env,name,prog) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: + 1457 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1388:19: - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: + 1388 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1386:18: - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: + 1386 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1245:19: - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:115:25: + 1245 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1243:18: - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: + 1243 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1244:19: - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:59:40: + 1244 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1221:18: - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:161:71: + 1221 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1202:18: - 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: + 1202 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:1157:18: - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: + 1157 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/set_module.f90:737:19: - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:792:17: + 737 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:730:15: - 792 | integer :: iZp, iSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:33: + 730 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:732:16: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:791:27: + 732 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/set_module.f90:733:16: - 791 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:793:27: + 733 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/set_module.f90:727:38: - 793 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn0.f90:767:35: + 727 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/set_module.f90:728:38: - 767 | subroutine initCoulomb(self, nShell) - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 -../src/iff/iff_ini.f90:580:14: + 728 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/set_module.f90:690:19: - 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: + 690 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/set_module.f90:572:15: - 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: + 572 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:462:15: - 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: + 462 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/set_module.f90:437:15: - 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: + 437 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: - 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: + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: - 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: + 281 | character(len=:),allocatable :: wfile + | 1 +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: - 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: + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 +../src/xtb/gfn2.f90:878:27: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:86:50: + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: - 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:81:39: + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: - 81 | integer, allocatable :: dum_at(:) - | 1 -Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:84:22: + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: - 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: + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: - 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: + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +../src/ptb/calculator.F90:183:45: - 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: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:17: - 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: + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:27: - 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: + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:41: - 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: + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:40: - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:57: - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:66: - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:183:30: - 44 | & pr) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:42:51: + 183 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:184:34: - 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: + 184 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:108:57: - 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) | 1 -Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] -../src/iff/iff_ini.f90:85:68: +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:122:22: - 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: + 122 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:24: - 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: + 123 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:120:47: - 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: + 120 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:121:20: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 + 121 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:108:41: + + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] +[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -11205,58 +10448,362 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: +[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 +../src/docking/set_module.f90:331:22: - 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: + 331 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:329:21: - 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: + 329 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:330:22: - 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: + 330 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:332:22: - 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: + 332 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:242:19: - 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: + 242 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:245:23: - 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: + 245 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:230:55: - 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: + 230 | subroutine set_directed(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/docking/set_module.f90:218:18: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + 218 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:171:21: + + 171 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/docking/set_module.f90:174:22: + + 174 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 + | 1 +Warning: Unused variable ‘coth’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:51: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zi2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:56: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zj2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:504:61: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | 1 +Warning: Unused variable ‘zl2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:77:53: + + 77 | subroutine setlmo(mol, n, nl, at, xyz, alp0, q, cn, c, lmo) + | 1 +Warning: Unused dummy argument ‘cn’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_lmo.f90:89:71: + + 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + | 1 +Warning: Unused variable ‘cnfac’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:20: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:48: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘dex’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:88:36: + + 88 | integer :: i, j, ii, ia1, imin, ind(n), ltmp(10*n), nlp, npi, nsig, ia2, ia3 + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:89:56: + + 89 | real(wp) :: ex, ey, ez, rmin, f, norm(n), lpcharge, dip(3), cnfac, di, ff, rr1 + | 1 +Warning: Unused variable ‘lpcharge’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:29: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘p6pi’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:90:35: + + 90 | real(wp) :: d2,alp,p6pi,p6sig,r1,r2,qq,dex,c1,c2,ex1,ey1,ez1,rr,rr2 + | 1 +Warning: Unused variable ‘p6sig’ declared at (1) [-Wunused-variable] +../src/iff/iff_lmo.f90:31:20: + + 31 | subroutine trflmo(mol, n, nl, c, cl) + | ^ +Warning: ‘trflmo’ defined but not used [-Wunused-function] +../src/iff/iff_lmo.f90:527:34: + + 527 | IF (YXDIST .LE. 1.0D-9 .AND. DDD .GT. 0.0) then + | ^ +Warning: ‘yxdist’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:41: + + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘yxdist’ was declared here +../src/iff/iff_lmo.f90:549:33: + + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘costh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:506:48: + + 506 | real(wp) :: DIST, COSA, DDD, YXDIST, COSTH, SINTH, COSPH, SINPH + | ^ +note: ‘costh’ was declared here +../src/iff/iff_lmo.f90:548:33: + + 548 | YI3 = YI2*COSTH - ZI1*SINTH + | ^ +Warning: ‘yi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:36: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yi2’ was declared here +../src/iff/iff_lmo.f90:549:33: + + 549 | YL3 = YL2*COSTH - ZL1*SINTH + | ^ +Warning: ‘yl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:46: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘yl2’ was declared here +../src/iff/iff_lmo.f90:567:33: + + 567 | IF (ABS(B1) .LT. ZERO .AND. ABS(B2) .LT. ZERO) then + | ^ +Warning: ‘xi2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:21: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xi2’ was declared here +../src/iff/iff_lmo.f90:563:33: + + 563 | IF (ABS(A1) .LT. ZERO .AND. ABS(A2) .LT. ZERO) then + | ^ +Warning: ‘xl2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/iff/iff_lmo.f90:504:31: + + 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 + | ^ +note: ‘xl2’ was declared here +[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:46: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:76: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:23: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:52: + + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:36: + + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:25: + + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:469:32: + + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:35: + + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:38: + + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:212:26: + + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:46: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:52: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:112:19: + + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: + + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: + + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: + + 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:504:6: + + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: + + 467 | integer n, iunit, i, nl, j, nn + | ^ +note: ‘nl’ was declared here +[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: + + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:361:25: + + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: + + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:297:19: - 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: + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: + + 298 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: + + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:202:27: + + 202 | real(wp) :: dum(10),edum + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: + + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: + + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘ish’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:792:17: + + 792 | integer :: iZp, iSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:33: + + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:791:27: + + 791 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:793:27: + + 793 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn0.f90:767:35: + + 767 | subroutine initCoulomb(self, nShell) + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms @@ -11457,62 +11004,576 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here -[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 -../src/iff/calculator.f90:161:39: +[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:271:23: - 161 | subroutine writeInfo(self, unit, mol) - | 1 + 271 | subroutine checkExe(env,name,prog) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: +../src/extern/driver.f90:255:25: - 161 | subroutine writeInfo(self, unit, mol) - | 1 + 255 | subroutine writeInfo(self, unit, mol) + | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: +../src/extern/driver.f90:75:42: - 161 | subroutine writeInfo(self, unit, mol) + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:115:25: + + 115 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:75:63: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:59:40: + + 59 | subroutine newDriverCalculator(self, env, ext) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:161:71: + + 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: + + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 +../src/gfn_paramset.f90:60:7: + + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: - 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: + 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: - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dynamic.f90.o -c ../src/dynamic.f90 +../src/dynamic.f90:895:0: + + 895 | integer function irand(n) +Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/dynamic.f90:805:3: + + 805 | 20 call ekinet(n,velo,mass,edum) + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/dynamic.f90:899:9: + + 899 | irand=n*x + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:249:10: + + 249 | cdump0=set%dump_md/set%tstep_md ! scoord + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:250:12: + + 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:273:8: + + 273 | nmax=tmax*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:274:24: + + 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:897:14: + + 897 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:862:35: + + 862 | integer, allocatable :: iseed(:) + | 1 +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:861:14: + + 861 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:858:14: + + 858 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:835:40: + + 835 | character(len=:),allocatable :: fname | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:787:23: + + 787 | integer iat(n),nh,i,j + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:732:26: + + 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/dynamic.f90:180:38: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:32: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:47: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt + | 1 +Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:40: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt + | 1 +Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:49: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:18: + + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:24: + + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:17: + + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:202:19: + + 202 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:200:40: + + 200 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:28: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:58: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:22: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:34: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:31: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:25: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:37: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:59: + + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:42: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:19: + + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:193:36: + + 193 | real(wp),allocatable :: tmpx(:,:) + | 1 +Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:42: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:37: + + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:633:15: + + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].stride’ was declared here +../src/dynamic.f90:633:15: + + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.offset’ was declared here +[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_json.F90.o -c ../src/main/json.F90 +../src/main/json.F90:591:28: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘calc’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:45: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘freqres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:12: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘ijson’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:17: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:57: +../src/main/json.F90:591:36: - 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: + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:22: - 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: + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:17: - 70 | integer, allocatable :: at(:) + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:28: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:140:35: + + 140 | subroutine write_json_ptb_footer(ijson) + | ^ +Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] +../src/main/json.F90:187:34: + + 187 | subroutine write_json_bondorder(ijson, mol, wfn) + | ^ +Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] +../src/main/json.F90:258:41: + + 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) + | ^ +Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] +[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 ‘at’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:74:43: +Warning: Unused variable ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:24: - 74 | character(len=:), allocatable :: fnam - | 1 -Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:24: + 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: - 73 | real(wp) :: molA_e,molB_e + 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset + | 1 +Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:47: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:62: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:28: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:50: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:81:39: + + 81 | integer, allocatable :: dum_at(:) + | 1 +Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:84:22: + + 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:29: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:42: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:51: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:73: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:45: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:105:23: + + 105 | logical :: linear + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:83:31: + + 83 | integer :: i, j, k, nfreq, np + | 1 +Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:104:24: + + 104 | character*4 pgroup | 1 -Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:31: +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:44:25: - 73 | real(wp) :: molA_e,molB_e + 44 | & pr) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:51: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:57: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:85:68: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:58: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:39: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:62: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] +[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:739:36: + + 739 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:40: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:689:17: + + 689 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:692:39: + + 692 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:668:46: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:76: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:52: + + 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:559:42: + + 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:598:19: + + 598 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:602:19: + + 602 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:599:25: + + 599 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:559:63: + + 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:463:17: + + 463 | integer :: i,j,err, err2 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:467:39: + + 467 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:317:20: + + 317 | function get_mem(env,nThread) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:275:31: + + 275 | integer :: i, nel, mult, etc | 1 -Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] +Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] [296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: @@ -11969,88 +12030,176 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:739:36: - - 739 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:40: +[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_grad_core.f90.o -c ../src/grad_core.f90 +../src/grad_core.f90:33:41: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:689:17: + 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: - 689 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:692:39: + 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: - 692 | character(len=:),allocatable :: line + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:668:46: +Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:43: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + 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 dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:76: +Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:54: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:668:52: + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:34: - 668 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:559:42: + 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: - 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] +[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] +[300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:598:19: +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/stm.f:207:42: - 598 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:602:19: + 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: - 602 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:599:25: + 224 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/stm.f:225:45: - 599 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:559:63: + 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: - 559 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:463:17: + 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: - 463 | integer :: i,j,err, err2 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:467:39: + 225 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/stm.f:225:42: - 467 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:317:20: + 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: - 317 | function get_mem(env,nThread) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:275:31: + 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: - 275 | integer :: i, nel, mult, etc - | 1 -Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] -[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_hessian.F90.o -c ../src/hessian.F90 + 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] +[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -12246,175 +12395,62 @@ 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum | 1 Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] -[299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_calculator.f90.o -c ../src/iff/calculator.f90 +../src/iff/calculator.f90:161:39: - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + 161 | subroutine writeInfo(self, unit, mol) | 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] -[300/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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] -[301/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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: +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: - 46 | integer i,j,k,l,m,done,mprim,npp,ind1,ind2,np,m1,m2,m3 + 161 | subroutine writeInfo(self, unit, mol) | 1 -Warning: Unused variable ‘done’ declared at (1) [-Wunused-variable] -../src/stm.f:40:26: +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: - 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: + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 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: - 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: + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: - 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] -[302/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 -../src/read_gfn_param.f90:30:44: + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] + 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] [303/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:298:19: @@ -12611,7 +12647,338 @@ 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 +[304/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +../src/xtb/hamiltonian_gpu.f90:1191:20: + + 1191 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1090:20: + + 1090 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:62: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:49: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:61: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:35: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:43: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:14: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:17: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:53: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:14: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:38: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:41: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:35: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:44: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:29: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:20: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:47: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:50: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:32: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:771:79: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:771:84: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:817:47: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:57: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:48: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:18: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:21: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:37: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:44: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:25: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:34: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:43: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:30: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:57: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:53: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:48: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:15: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:22: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:31: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:37: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:43: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:27: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:30: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:33: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:36: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:26: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:16: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:21: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:26: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:24: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:25: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:241:19: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:242:65: + + 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:237:18: + + 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:199:59: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:199:54: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:241:27: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:16: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:90:51: + + 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:103:30: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:20: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:33: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:24: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:26: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:19: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1065:19: + + 1065 | subroutine dtrf_gpu(s,li,lj) + | ^ +Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] +[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est @@ -13277,337 +13644,6 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here -[305/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 -../src/xtb/hamiltonian_gpu.f90:1191:20: - - 1191 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1090:20: - - 1090 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:62: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:49: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:61: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:35: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:43: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:14: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:17: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:53: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:14: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:38: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:41: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:35: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:44: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:29: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:20: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:47: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:50: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:32: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:771:79: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:771:84: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:817:47: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:57: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:48: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:18: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:21: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:37: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:44: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:25: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:34: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:43: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:30: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:57: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:53: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:48: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:15: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:22: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:31: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:37: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:43: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:27: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:30: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:33: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:36: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:26: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:16: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:21: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:26: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:24: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:25: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:241:19: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:242:65: - - 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:237:18: - - 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:199:59: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:199:54: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:241:27: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:16: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:90:51: - - 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:103:30: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:20: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:33: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:24: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:26: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:19: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1065:19: - - 1065 | subroutine dtrf_gpu(s,li,lj) - | ^ -Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [306/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1412:32: @@ -13839,7 +13875,1565 @@ 105 | (iunit, env, mol, wfx, basis, xtbData, res, solvModel, acc) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] -[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scf_module.F90.o -c ../src/scf_module.F90 +[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +../src/gfnff/gfnff_eg.f90:2023:12: + + 2023 | A4=Amat + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:2024:12: + + 2024 | x4=x + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:1848:9: + + 1848 | A4=A + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:1849:9: + + 1849 | x4=x + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/gfnff/gfnff_eg.f90:1064:68: + + 1064 | write(*,'(10x,"No H-atom found in this bond ",i0,1x,i0)'), iat,jat + | 1 +Warning: Legacy Extension: Comma before i/o item list at (1) +../src/gfnff/gfnff_eg.f90:4275:27: + + 4275 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4275:32: + + 4275 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4165:27: + + 4165 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4165:32: + + 4165 | integer :: iat, jat, izp, jzp, img + | 1 +Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4130:42: + + 4130 | real(wp), allocatable :: dXvecdr(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4056:20: + + 4056 | real(wp) :: a(100) + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4053:20: + + 4053 | real(wp) :: cfCurr + | 1 +Warning: Unused variable ‘cfcurr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4055:43: + + 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + | 1 +Warning: Unused variable ‘diffmin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4049:19: + + 4049 | real(wp) :: gPart, rPart + | 1 +Warning: Unused variable ‘gpart’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4055:35: + + 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + | 1 +Warning: Unused variable ‘gr_diff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4064:16: + + 4064 | integer :: i,j,iter + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4055:26: + + 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin + | 1 +Warning: Unused variable ‘mintmp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:4049:26: + + 4049 | real(wp) :: gPart, rPart + | 1 +Warning: Unused variable ‘rpart’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3515:38: + + 3515 | pure elemental function create_erfCN(k,r,r0) result(count) + | 1 +Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:3267:16: + + 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 + | 1 +Warning: Unused variable ‘linij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3267:22: + + 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 + | 1 +Warning: Unused variable ‘linik’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3267:28: + + 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 + | 1 +Warning: Unused variable ‘linjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3254:62: + + 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:3254:67: + + 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:3142:40: + + 3142 | real*8 drax(3),drbx(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3145:15: + + 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo + | 1 +Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3145:21: + + 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo + | 1 +Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3149:13: + + 3149 | real*8 gqa,gqb,gqx + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3149:17: + + 3149 | real*8 gqa,gqb,gqx + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3149:21: + + 3149 | real*8 gqa,gqb,gqx + | 1 +Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3152:12: + + 3152 | integer i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3152:14: + + 3152 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3147:12: + + 3147 | real*8 qa,qb,qx + | 1 +Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3141:41: + + 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 + | 1 +Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:3141:46: + + 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 + | 1 +Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2827:15: + + 2827 | integer D + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2831:17: + + 2831 | real*8 delr + | 1 +Warning: Unused variable ‘delr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2798:43: + + 2798 | real*8 drah(3),drbh(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2810:17: + + 2810 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2776:52: + + 2776 | & gdr,param,topo,neigh,sigma,exitRun, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘exitrun’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2814:16: + + 2814 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2814:20: + + 2814 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2814:24: + + 2814 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2828:32: + + 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2828:48: + + 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR + | 1 +Warning: Unused variable ‘itrdum’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2828:37: + + 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR + | 1 +Warning: Unused variable ‘lina’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2821:21: + + 2821 | logical mask_nb,t_mask(20) + | 1 +Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2820:20: + + 2820 | real*8 outl_nb,outl_nb_tot + | 1 +Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2795:44: + + 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2805:18: + + 2805 | real*8 ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2795:49: + + 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2775:63: + + 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2775:68: + + 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2802:27: + + 2802 | real*8 phi,phi0,r0,t0,fc,tshift,bshift + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2794:15: + + 2794 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2794:18: + + 2794 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2794:21: + + 2794 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2497:18: + + 2497 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2493:43: + + 2493 | real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2502:17: + + 2502 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2506:16: + + 2506 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2506:20: + + 2506 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2506:24: + + 2506 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2526:17: + + 2526 | integer i,j,nbb,inb,iTr!,iTrDum + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2491:44: + + 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2497:24: + + 2497 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2491:49: + + 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2474:60: + + 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2474:65: + + 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2490:15: + + 2490 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2490:18: + + 2490 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2490:21: + + 2490 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2251:18: + + 2251 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2247:43: + + 2247 | real*8 drah(3),drbh(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2256:17: + + 2256 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2260:16: + + 2260 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2260:20: + + 2260 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2260:24: + + 2260 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2272:17: + + 2272 | integer i,j,inb,iTr!,iTrDum!,ij,lina + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2245:44: + + 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2251:24: + + 2251 | real*8 denom,ratio,qhoutl,radab + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2245:49: + + 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 + | 1 +Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2227:63: + + 2227 | subroutine abhgfnff_eg2new(n,A,B,H,iTrA,iTrB,nbb,at,xyz,q,sqrab, & + | 1 +Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2228:22: + + 2228 | & srab,energy,gdr, param,topo,neigh,sigma, mcf_ehb) + | 1 +Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:2244:15: + + 2244 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2244:18: + + 2244 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2244:21: + + 2244 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2081:43: + + 2081 | real*8 drah(3),drbh(3),drab(3),drm(3) + | 1 +Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2087:17: + + 2087 | real*8 eabh + | 1 +Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2091:16: + + 2091 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2091:20: + + 2091 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2091:24: + + 2091 | real*8 gqa,gqb,gqh + | 1 +Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2095:15: + + 2095 | integer i,j!,iTrDum ! ij,lina + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2095:17: + + 2095 | integer i,j!,iTrDum ! ij,lina + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2084:27: + + 2084 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh + | 1 +Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2079:15: + + 2079 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2079:18: + + 2079 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:2079:21: + + 2079 | real*8 xm,ym,zm + | 1 +Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1925:34: + + 1925 | real(wp),allocatable :: A (:,:), x_right(:) + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1922:25: + + 1922 | integer :: m,i,j,k,ii,ij + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1924:33: + + 1924 | real(wp) :: gammij,tsqrt2pi,r2,tmp + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1782:33: + + 1782 | real(wp) :: gammij,tsqrt2pi,r2,tmp + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:13: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:41: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1629:25: + + 1629 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1629:17: + + 1629 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:24: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:24: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:32: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:50: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:13: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1626:34: + + 1626 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:16: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:18: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1628:16: + + 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1623:33: + + 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1624:15: + + 1624 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1628:25: + + 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1627:42: + + 1627 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:44: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1622:38: + + 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1623:50: + + 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:16: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:24: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:30: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1621:36: + + 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:29: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1625:35: + + 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1563:72: + + 1563 | subroutine egtors_nci_mul(i,j,k,l,vTrR,vTrB,vTrC,rn,phi,phi0,tshift,n,at,xyz,e,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:1574:13: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:44: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:20: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:35: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:50: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1582:25: + + 1582 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:48: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:27: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:42: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1582:17: + + 1582 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:40: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:24: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:24: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:32: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:50: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:13: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1579:34: + + 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:16: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:21: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:16: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:33: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1577:15: + + 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1581:25: + + 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1580:42: + + 1580 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:44: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1575:38: + + 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:50: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:19: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1576:28: + + 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1579:19: + + 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:16: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:27: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1582:35: + + 1582 | real*8 dampjl,damp2jl,valijklff + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:33: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1574:39: + + 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa + | 1 +Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:29: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1578:35: + + 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1433:13: + + 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa + | 1 +Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1433:47: + + 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:24: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:24: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:32: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:50: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:13: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1438:34: + + 1438 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:16: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1433:18: + + 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa + | 1 +Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1435:33: + + 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1436:15: + + 1436 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1440:28: + + 1440 | real*8 omegaPBC,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:44: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1434:38: + + 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt + | 1 +Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1435:50: + + 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:16: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:29: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1437:35: + + 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1370:45: + + 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:25: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:53: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:17: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:45: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:38: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:31: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:24: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:17: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1370:42: + + 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:40: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:34: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1370:38: + + 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:16: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:46: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:30: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:20: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:25: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:38: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1372:42: + + 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1373:34: + + 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:38: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:19: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1374:35: + + 1374 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:47: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:31: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1371:25: + + 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1295:52: + + 1295 | subroutine egbend_nci_mul(j,i,k,vTrB,vTrC,c0,fc,n,at,xyz,e,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:1310:45: + + 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:20: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:35: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:50: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:25: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:53: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:27: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1309:42: + + 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk + | 1 +Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:17: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:45: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:38: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:31: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:24: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:17: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1310:42: + + 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:40: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:34: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1310:38: + + 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:16: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:46: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:30: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:20: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:25: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:38: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1312:42: + + 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1313:34: + + 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:38: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1308:19: + + 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1308:28: + + 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp + | 1 +Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:19: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1314:35: + + 1314 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:47: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:31: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1311:25: + + 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1225:45: + + 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:25: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:53: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:17: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:45: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:38: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:31: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:24: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:17: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1225:42: + + 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:40: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:34: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1225:38: + + 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 + | 1 +Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:16: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:46: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:30: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:20: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:25: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:38: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1227:42: + + 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi + | 1 +Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1228:34: + + 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:38: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:19: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1229:35: + + 1229 | real*8 dampjl,damp2jl,valijklff,rn + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:47: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:31: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1226:25: + + 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) + | 1 +Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1158:21: + + 1158 | real(wp) :: cn_thr + | 1 +Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1163:17: + + 1163 | integer :: jA,jH + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1163:20: + + 1163 | integer :: jA,jH + | 1 +Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1161:18: + + 1161 | integer :: lin,linAH + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1161:24: + + 1161 | integer :: lin,linAH + | 1 +Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1046:27: + + 1046 | real(wp) :: rbh(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1046:24: + + 1046 | real(wp) :: rbh(3),r2 + | 1 +Warning: Unused variable ‘rbh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:947:57: + + 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:968:15: + + 968 | integer j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:947:82: + + 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) + | 1 +Warning: Unused dummy argument ‘rab0’ at (1) [-Wunused-dummy-argument] +../src/gfnff/gfnff_eg.f90:969:25: + + 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:969:31: + + 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) + | 1 +Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:969:37: + + 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) + | 1 +Warning: Unused variable ‘rk’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:184:46: + + 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 + | 1 +Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:34: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:180:13: + + 180 | logical ex, require_update + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:178:14: + + 178 | integer hbA,hbB,nbk,nbnbk + | 1 +Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:178:18: + + 178 | integer hbA,hbB,nbk,nbnbk + | 1 +Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:175:73: + + 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb + | 1 +Warning: Unused variable ‘inb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:179:14: + + 179 | integer lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:186:16: + + 186 | real*8 omega,rn,dr,g3tmp(3,3),g4tmp(3,4) + | 1 +Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:185:33: + + 185 | real*8 gammij,eesinf,etmp,phi,valijklff + | 1 +Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:21: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:147:40: + + 147 | real(wp),allocatable :: rec_tVec(:,:) + | 1 +Warning: Unused variable ‘rec_tvec’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:183:41: + + 183 | real*8 dx,dy,dz,yy,t4,t5,t6,alpha,t20 + | 1 +Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:51: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:184:53: + + 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 + | 1 +Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:182:55: + + 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) + | 1 +Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:185:43: + + 185 | real*8 gammij,eesinf,etmp,phi,valijklff + | 1 +Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:175:64: + + 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_eg.f90:1355:21: + + 1355 | subroutine egbend_nci(j,i,k,c0,kijk,n,at,xyz,e,g,param) + | ^ +Warning: ‘egbend_nci’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:1609:21: + + 1609 | subroutine egtors_nci(i,j,k,l,rn,phi0,fc,n,at,xyz,e,g,param) + | ^ +Warning: ‘egtors_nci’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3515:0: + + 3515 | pure elemental function create_erfCN(k,r,r0) result(count) +Warning: ‘create_erfcn’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3546:0: + + 3546 | pure elemental function create_expCN(k,r,r0) result(count) +Warning: ‘create_expcn’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3557:0: + + 3557 | pure elemental function create_dexpCN(k,r,r0) result(count) +Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:3574:23: + + 3574 | subroutine ncoordNeighs(mol, neighs, neighlist, kcn, cfunc, dfunc, enscale, & + | ^ +Warning: ‘ncoordneighs’ defined but not used [-Wunused-function] +../src/gfnff/gfnff_eg.f90:798:22: + + 798 | & .and.nbnbk.gt.1) then + | ^ +Warning: ‘atnb’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/gfnff_eg.f90:175:69: + + 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb + | ^ +note: ‘atnb’ was declared here +[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scf_module.F90.o -c ../src/scf_module.F90 ../src/scf_module.F90:65:36: 65 | integer, parameter :: metal(1:86) = [& @@ -14299,7 +15893,7 @@ 936 | pure elemental function early3d(i) result(bool) Warning: ‘early3d’ defined but not used [-Wunused-function] -[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 +[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.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 @@ -15440,1564 +17034,6 @@ 199 | real(wp) :: test(1) | 1 Warning: Unused variable ‘test’ declared at (1) [-Wunused-variable] -[309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 -../src/gfnff/gfnff_eg.f90:2023:12: - - 2023 | A4=Amat - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:2024:12: - - 2024 | x4=x - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:1848:9: - - 1848 | A4=A - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:1849:9: - - 1849 | x4=x - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_eg.f90:1064:68: - - 1064 | write(*,'(10x,"No H-atom found in this bond ",i0,1x,i0)'), iat,jat - | 1 -Warning: Legacy Extension: Comma before i/o item list at (1) -../src/gfnff/gfnff_eg.f90:4275:27: - - 4275 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4275:32: - - 4275 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4165:27: - - 4165 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4165:32: - - 4165 | integer :: iat, jat, izp, jzp, img - | 1 -Warning: Unused variable ‘jzp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4130:42: - - 4130 | real(wp), allocatable :: dXvecdr(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4056:20: - - 4056 | real(wp) :: a(100) - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4053:20: - - 4053 | real(wp) :: cfCurr - | 1 -Warning: Unused variable ‘cfcurr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4055:43: - - 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin - | 1 -Warning: Unused variable ‘diffmin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4049:19: - - 4049 | real(wp) :: gPart, rPart - | 1 -Warning: Unused variable ‘gpart’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4055:35: - - 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin - | 1 -Warning: Unused variable ‘gr_diff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4064:16: - - 4064 | integer :: i,j,iter - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4055:26: - - 4055 | real(wp) :: lenR, minTmp, gr_diff,diffMin - | 1 -Warning: Unused variable ‘mintmp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:4049:26: - - 4049 | real(wp) :: gPart, rPart - | 1 -Warning: Unused variable ‘rpart’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3515:38: - - 3515 | pure elemental function create_erfCN(k,r,r0) result(count) - | 1 -Warning: Unused dummy argument ‘k’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:3267:16: - - 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 - | 1 -Warning: Unused variable ‘linij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3267:22: - - 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 - | 1 -Warning: Unused variable ‘linik’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3267:28: - - 3267 | integer linij,linik,linjk,lina,i,j,iTrDum,dm1,dm2 - | 1 -Warning: Unused variable ‘linjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3254:62: - - 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:3254:67: - - 3254 | subroutine batmgfnff_eg(n,iat,jat,kat,iTrj,iTrk,at,xyz,q,sqrab,srab,energy,g,ds,param,neigh) - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:3142:40: - - 3142 | real*8 drax(3),drbx(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3145:15: - - 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo - | 1 -Warning: Unused variable ‘ex1_a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3145:21: - - 3145 | real*8 ex1_a,ex2_a,ex1_b,ex2_b,ex1_x,ex2_x,expo - | 1 -Warning: Unused variable ‘ex2_a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3149:13: - - 3149 | real*8 gqa,gqb,gqx - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3149:17: - - 3149 | real*8 gqa,gqb,gqx - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3149:21: - - 3149 | real*8 gqa,gqb,gqx - | 1 -Warning: Unused variable ‘gqx’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3152:12: - - 3152 | integer i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3152:14: - - 3152 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3147:12: - - 3147 | real*8 qa,qb,qx - | 1 -Warning: Unused variable ‘qa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3141:41: - - 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 - | 1 -Warning: Unused variable ‘rax4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:3141:46: - - 3141 | real*8 rab,rax,rbx,rab2,rax2,rbx2,rax4,rbx4 - | 1 -Warning: Unused variable ‘rbx4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2827:15: - - 2827 | integer D - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2831:17: - - 2831 | real*8 delr - | 1 -Warning: Unused variable ‘delr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2798:43: - - 2798 | real*8 drah(3),drbh(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2810:17: - - 2810 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2776:52: - - 2776 | & gdr,param,topo,neigh,sigma,exitRun, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘exitrun’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2814:16: - - 2814 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2814:20: - - 2814 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2814:24: - - 2814 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2828:32: - - 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2828:48: - - 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR - | 1 -Warning: Unused variable ‘itrdum’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2828:37: - - 2828 | integer i,j,ii,jj,kk,ll,ij,lina,iTr,iTrDum,iTrR - | 1 -Warning: Unused variable ‘lina’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2821:21: - - 2821 | logical mask_nb,t_mask(20) - | 1 -Warning: Unused variable ‘mask_nb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2820:20: - - 2820 | real*8 outl_nb,outl_nb_tot - | 1 -Warning: Unused variable ‘outl_nb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2795:44: - - 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2805:18: - - 2805 | real*8 ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2795:49: - - 2795 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2775:63: - - 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2775:68: - - 2775 | subroutine abhgfnff_eg3(n,A,B,H,iTrA,iTrB,C,iTrC,at,xyz,q,sqrab,srab,energy,& - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2802:27: - - 2802 | real*8 phi,phi0,r0,t0,fc,tshift,bshift - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2794:15: - - 2794 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2794:18: - - 2794 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2794:21: - - 2794 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2497:18: - - 2497 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2493:43: - - 2493 | real*8 drah(3),drbh(3),drab(3),drm(3),dralp(3),drblp(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2502:17: - - 2502 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2506:16: - - 2506 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2506:20: - - 2506 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2506:24: - - 2506 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2526:17: - - 2526 | integer i,j,nbb,inb,iTr!,iTrDum - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2491:44: - - 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2497:24: - - 2497 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2491:49: - - 2491 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2474:60: - - 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2474:65: - - 2474 | subroutine abhgfnff_eg2_rnr(n,A,B,H,iTrA,iTrB,at,xyz,q,sqrab,srab,energy,gdr,param,topo,neigh,sigma, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2490:15: - - 2490 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2490:18: - - 2490 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2490:21: - - 2490 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2251:18: - - 2251 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘denom’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2247:43: - - 2247 | real*8 drah(3),drbh(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2256:17: - - 2256 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2260:16: - - 2260 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2260:20: - - 2260 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2260:24: - - 2260 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2272:17: - - 2272 | integer i,j,inb,iTr!,iTrDum!,ij,lina - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2245:44: - - 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rah4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2251:24: - - 2251 | real*8 denom,ratio,qhoutl,radab - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2245:49: - - 2245 | real*8 rab,rah,rbh,rab2,rah2,rbh2,rah4,rbh4 - | 1 -Warning: Unused variable ‘rbh4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2227:63: - - 2227 | subroutine abhgfnff_eg2new(n,A,B,H,iTrA,iTrB,nbb,at,xyz,q,sqrab, & - | 1 -Warning: Unused dummy argument ‘sqrab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2228:22: - - 2228 | & srab,energy,gdr, param,topo,neigh,sigma, mcf_ehb) - | 1 -Warning: Unused dummy argument ‘srab’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:2244:15: - - 2244 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2244:18: - - 2244 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2244:21: - - 2244 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2081:43: - - 2081 | real*8 drah(3),drbh(3),drab(3),drm(3) - | 1 -Warning: Unused variable ‘drm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2087:17: - - 2087 | real*8 eabh - | 1 -Warning: Unused variable ‘eabh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2091:16: - - 2091 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2091:20: - - 2091 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2091:24: - - 2091 | real*8 gqa,gqb,gqh - | 1 -Warning: Unused variable ‘gqh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2095:15: - - 2095 | integer i,j!,iTrDum ! ij,lina - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2095:17: - - 2095 | integer i,j!,iTrDum ! ij,lina - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2084:27: - - 2084 | real*8 gi,denom,ratio,tmp,qhoutl,radab,rahprbh - | 1 -Warning: Unused variable ‘ratio’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2079:15: - - 2079 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘xm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2079:18: - - 2079 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘ym’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:2079:21: - - 2079 | real*8 xm,ym,zm - | 1 -Warning: Unused variable ‘zm’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1925:34: - - 1925 | real(wp),allocatable :: A (:,:), x_right(:) - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1922:25: - - 1922 | integer :: m,i,j,k,ii,ij - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1924:33: - - 1924 | real(wp) :: gammij,tsqrt2pi,r2,tmp - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1782:33: - - 1782 | real(wp) :: gammij,tsqrt2pi,r2,tmp - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:13: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:41: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1629:25: - - 1629 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1629:17: - - 1629 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:24: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:24: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:32: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:50: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:13: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1626:34: - - 1626 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:16: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:18: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1628:16: - - 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1623:33: - - 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1624:15: - - 1624 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1628:25: - - 1628 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1627:42: - - 1627 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:44: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1622:38: - - 1622 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1623:50: - - 1623 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:16: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:24: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:30: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1621:36: - - 1621 | real*8 c0,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:29: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1625:35: - - 1625 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1563:72: - - 1563 | subroutine egtors_nci_mul(i,j,k,l,vTrR,vTrB,vTrC,rn,phi,phi0,tshift,n,at,xyz,e,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:1574:13: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:44: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:20: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:35: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:50: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1582:25: - - 1582 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:48: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:27: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:42: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1582:17: - - 1582 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:40: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:24: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:24: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:32: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:50: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:13: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1579:34: - - 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:16: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:21: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:16: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:33: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1577:15: - - 1577 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1581:25: - - 1581 | real*8 omega,rij,rijk,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1580:42: - - 1580 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:44: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1575:38: - - 1575 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:50: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:19: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1576:28: - - 1576 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1579:19: - - 1579 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:16: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:27: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘va’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1582:35: - - 1582 | real*8 dampjl,damp2jl,valijklff - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:33: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1574:39: - - 1574 | real*8 c0,fc,kijk,va(3),vb(3),vc(3),cosa - | 1 -Warning: Unused variable ‘vc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:29: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1578:35: - - 1578 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1433:13: - - 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa - | 1 -Warning: Unused variable ‘c0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1433:47: - - 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:24: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘deda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:24: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:32: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dedc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:50: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘deddt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:13: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘dt’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1438:34: - - 1438 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:16: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘ea’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1433:18: - - 1433 | real*8 c0,kijk,va(3),vb(3),vc(3),vd(3),cosa - | 1 -Warning: Unused variable ‘kijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1435:33: - - 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1436:15: - - 1436 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘rcb2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1440:28: - - 1440 | real*8 omegaPBC,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:44: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1434:38: - - 1434 | real*8 dt,ea,dedb(3),dedc(3),rmul2,rmul1,deddt - | 1 -Warning: Unused variable ‘rmul2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1435:50: - - 1435 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘rp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:16: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘theta’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:29: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1437:35: - - 1437 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘vp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1370:45: - - 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:25: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:53: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:17: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:45: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:38: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:31: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:24: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:17: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1370:42: - - 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:40: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:34: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1370:38: - - 1370 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:16: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:46: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:30: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:20: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:25: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:38: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1372:42: - - 1372 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1373:34: - - 1373 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:38: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:19: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1374:35: - - 1374 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:47: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:31: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1371:25: - - 1371 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1295:52: - - 1295 | subroutine egbend_nci_mul(j,i,k,vTrB,vTrC,c0,fc,n,at,xyz,e,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:1310:45: - - 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:20: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:35: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2ij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:50: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘damp2jk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:25: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:53: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:27: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1309:42: - - 1309 | real*8 rcb2,damp,dampij,damp2ij,dampjk,damp2jk - | 1 -Warning: Unused variable ‘dampjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:17: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:45: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:38: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:31: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:24: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:17: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1310:42: - - 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:40: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:34: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1310:38: - - 1310 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:16: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:46: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:30: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:20: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:25: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:38: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1312:42: - - 1312 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1313:34: - - 1313 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:38: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1308:19: - - 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1308:28: - - 1308 | real*8 term1(3),term2(3),rab2,vab(3),vcb(3),rp - | 1 -Warning: Unused variable ‘term2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:19: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1314:35: - - 1314 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:47: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:31: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1311:25: - - 1311 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1225:45: - - 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:25: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘damp2jl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:53: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘damp2kl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:17: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘dampjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:45: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘dampkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:38: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:31: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:24: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:17: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘ddd’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1225:42: - - 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘dij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:40: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘dphi1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:34: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘e1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1225:38: - - 1225 | real*8 theta,deda(3),vlen,vp(3),et,dij,c1 - | 1 -Warning: Unused variable ‘et’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:16: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:46: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:30: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘phi0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:20: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:25: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:38: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1227:42: - - 1227 | real*8 ddd(3),ddc(3),ddb(3),dda(3),rjl,phi - | 1 -Warning: Unused variable ‘rjl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1228:34: - - 1228 | real*8 omega,rij,rijk,phi0,rkl,rjk,dampkl,damp2kl - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:38: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘rn’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:19: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘term3’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1229:35: - - 1229 | real*8 dampjl,damp2jl,valijklff,rn - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:47: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘vdc’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:31: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1cos’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1226:25: - - 1226 | real*8 term3(3),x1sin,x1cos,e1,dphi1,vdc(3) - | 1 -Warning: Unused variable ‘x1sin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1158:21: - - 1158 | real(wp) :: cn_thr - | 1 -Warning: Unused variable ‘cn_thr’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1163:17: - - 1163 | integer :: jA,jH - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1163:20: - - 1163 | integer :: jA,jH - | 1 -Warning: Unused variable ‘jh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1161:18: - - 1161 | integer :: lin,linAH - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1161:24: - - 1161 | integer :: lin,linAH - | 1 -Warning: Unused variable ‘linah’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1046:27: - - 1046 | real(wp) :: rbh(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1046:24: - - 1046 | real(wp) :: rbh(3),r2 - | 1 -Warning: Unused variable ‘rbh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:947:57: - - 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:968:15: - - 968 | integer j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:947:82: - - 947 | subroutine egbond(i,iat,jat,iTr,rab,rij,drij,drijdcn,n,at,xyz,e,g,sigma,neigh,rab0,dEdcn) - | 1 -Warning: Unused dummy argument ‘rab0’ at (1) [-Wunused-dummy-argument] -../src/gfnff/gfnff_eg.f90:969:25: - - 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:969:31: - - 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) - | 1 -Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:969:37: - - 969 | real*8 dr,dum,ri(3),rj(3),rk(3),vrab(3) - | 1 -Warning: Unused variable ‘rk’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:184:46: - - 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 - | 1 -Warning: Unused variable ‘cosa’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:34: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:180:13: - - 180 | logical ex, require_update - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:178:14: - - 178 | integer hbA,hbB,nbk,nbnbk - | 1 -Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:178:18: - - 178 | integer hbA,hbB,nbk,nbnbk - | 1 -Warning: Unused variable ‘hbb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:175:73: - - 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb - | 1 -Warning: Unused variable ‘inb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:179:14: - - 179 | integer lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:186:16: - - 186 | real*8 omega,rn,dr,g3tmp(3,3),g4tmp(3,4) - | 1 -Warning: Unused variable ‘omega’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:185:33: - - 185 | real*8 gammij,eesinf,etmp,phi,valijklff - | 1 -Warning: Unused variable ‘phi’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:21: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘qq0’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:147:40: - - 147 | real(wp),allocatable :: rec_tVec(:,:) - | 1 -Warning: Unused variable ‘rec_tvec’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:183:41: - - 183 | real*8 dx,dy,dz,yy,t4,t5,t6,alpha,t20 - | 1 -Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:51: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘t22’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:184:53: - - 184 | real*8 repab,t16,t19,t26,t27,xa,ya,za,cosa,de,t28 - | 1 -Warning: Unused variable ‘t28’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:182:55: - - 182 | real*8 r2,rab,qq0,erff,dd,dum1,r3(3),t8,dum,t22,t39,vec(3) - | 1 -Warning: Unused variable ‘t39’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:185:43: - - 185 | real*8 gammij,eesinf,etmp,phi,valijklff - | 1 -Warning: Unused variable ‘valijklff’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:175:64: - - 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_eg.f90:1355:21: - - 1355 | subroutine egbend_nci(j,i,k,c0,kijk,n,at,xyz,e,g,param) - | ^ -Warning: ‘egbend_nci’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:1609:21: - - 1609 | subroutine egtors_nci(i,j,k,l,rn,phi0,fc,n,at,xyz,e,g,param) - | ^ -Warning: ‘egtors_nci’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3515:0: - - 3515 | pure elemental function create_erfCN(k,r,r0) result(count) -Warning: ‘create_erfcn’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3546:0: - - 3546 | pure elemental function create_expCN(k,r,r0) result(count) -Warning: ‘create_expcn’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3557:0: - - 3557 | pure elemental function create_dexpCN(k,r,r0) result(count) -Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:3574:23: - - 3574 | subroutine ncoordNeighs(mol, neighs, neighlist, kcn, cfunc, dfunc, enscale, & - | ^ -Warning: ‘ncoordneighs’ defined but not used [-Wunused-function] -../src/gfnff/gfnff_eg.f90:798:22: - - 798 | & .and.nbnbk.gt.1) then - | ^ -Warning: ‘atnb’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/gfnff_eg.f90:175:69: - - 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb - | ^ -note: ‘atnb’ was declared here [310/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o -c ../src/xtb/calculator.f90 ../src/xtb/calculator.f90:389:47: @@ -17270,128 +17306,7 @@ 52 | type(TGFFCalculator), allocatable :: gfnff | 1 Warning: Unused variable ‘gfnff’ declared at (1) [-Wunused-variable] -[318/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_oniom.f90.o -c ../src/oniom.f90 -../src/oniom.f90:1547:32: - - 1547 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1545:18: - - 1545 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1545:24: - - 1545 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1523:39: - - 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:1545:21: - - 1545 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1545:34: - - 1545 | integer :: i, j, n, k, pre_last - | 1 -Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1499:15: - - 1499 | integer :: b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1473:33: - - 1473 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:1391:18: - - 1391 | integer :: i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1112:15: - - 1112 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1112:17: - - 1112 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1112:19: - - 1112 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/oniom.f90:628:47: - - 628 | integer, allocatable :: brokenBondPairs(:,:) - | 1 -Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] -../src/oniom.f90:645:31: - - 645 | integer :: i, j, k, pre_last, pre_last_out, iterator - | 1 -Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] -../src/oniom.f90:645:45: - - 645 | integer :: i, j, k, pre_last, pre_last_out, iterator - | 1 -Warning: Unused variable ‘pre_last_out’ declared at (1) [-Wunused-variable] -../src/oniom.f90:573:36: - - 573 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:573:25: - - 573 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:573:31: - - 573 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:484:76: - - 484 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/oniom.f90:256:27: - - 256 | integer :: i, coord_unit - | 1 -Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable] -../src/oniom.f90:122:15: - - 122 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/oniom.f90:119:45: - - 119 | type(TOrcaCalculator), allocatable :: orca - | 1 -Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable] -../src/oniom.f90:1567:12: - - 1567 | return - | ^ -Warning: ‘chrg_model’ may be used uninitialized [-Wmaybe-uninitialized] -../src/oniom.f90:1523:64: - - 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) - | ^ -note: ‘chrg_model’ was declared here -[319/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_optimizer.f90.o -c ../src/optimizer.f90 +[318/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_optimizer.f90.o -c ../src/optimizer.f90 ../src/optimizer.f90:529:20: 529 | parameter (r4dum=1.e-8) @@ -17662,10 +17577,130 @@ 175 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +[319/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_oniom.f90.o -c ../src/oniom.f90 +../src/oniom.f90:1547:32: + + 1547 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1545:18: + + 1545 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1545:24: + + 1545 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1523:39: + + 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:1545:21: + + 1545 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1545:34: + + 1545 | integer :: i, j, n, k, pre_last + | 1 +Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1499:15: + + 1499 | integer :: b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1473:33: + + 1473 | subroutine checkfororder(env, mol, idx1, idx2, bond, hybrid) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:1391:18: + + 1391 | integer :: i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1112:15: + + 1112 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1112:17: + + 1112 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1112:19: + + 1112 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/oniom.f90:628:47: + + 628 | integer, allocatable :: brokenBondPairs(:,:) + | 1 +Warning: Unused variable ‘brokenbondpairs’ declared at (1) [-Wunused-variable] +../src/oniom.f90:645:31: + + 645 | integer :: i, j, k, pre_last, pre_last_out, iterator + | 1 +Warning: Unused variable ‘pre_last’ declared at (1) [-Wunused-variable] +../src/oniom.f90:645:45: + + 645 | integer :: i, j, k, pre_last, pre_last_out, iterator + | 1 +Warning: Unused variable ‘pre_last_out’ declared at (1) [-Wunused-variable] +../src/oniom.f90:573:36: + + 573 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:573:25: + + 573 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:573:31: + + 573 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:484:76: + + 484 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/oniom.f90:256:27: + + 256 | integer :: i, coord_unit + | 1 +Warning: Unused variable ‘coord_unit’ declared at (1) [-Wunused-variable] +../src/oniom.f90:122:15: + + 122 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/oniom.f90:119:45: + + 119 | type(TOrcaCalculator), allocatable :: orca + | 1 +Warning: Unused variable ‘orca’ declared at (1) [-Wunused-variable] +../src/oniom.f90:1567:12: + + 1567 | return + | ^ +Warning: ‘chrg_model’ may be used uninitialized [-Wmaybe-uninitialized] +../src/oniom.f90:1523:64: + + 1523 | function calculateCharge(self, env, mol, chk) result(chrg_model) + | ^ +note: ‘chrg_model’ was declared here [320/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_setup.f90.o -c ../src/main/setup.f90 [321/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 -[322/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 -[323/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 +[322/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 ../src/iff/iff_prepare.f90:150:41: 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) @@ -17711,6 +17746,7 @@ 122 | logical :: newdisp_tmp | ^ note: ‘newdisp_tmp’ was declared here +[323/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 [324/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_interface.f90.o -c ../src/api/interface.f90 [325/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 ../src/relaxation_engine.f90:1003:24: @@ -18625,10 +18661,16 @@ [335/347] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.0.p/src_api_calculator.f90.o libxtb.so.6.7.0.p/src_api_environment.f90.o libxtb.so.6.7.0.p/src_api_molecule.f90.o libxtb.so.6.7.0.p/src_api_interface.f90.o libxtb.so.6.7.0.p/src_api_results.f90.o libxtb.so.6.7.0.p/src_api_utils.f90.o libxtb.so.6.7.0.p/src_api_version.f90.o libxtb.so.6.7.0.p/src_coulomb_ewald.f90.o libxtb.so.6.7.0.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.0.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o libxtb.so.6.7.0.p/src_dipro_fragment.f90.o libxtb.so.6.7.0.p/src_dipro_version.f90.o libxtb.so.6.7.0.p/src_dipro_xtb.F90.o libxtb.so.6.7.0.p/src_dipro_output.f90.o libxtb.so.6.7.0.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.0.p/src_disp_dftd3.f.o libxtb.so.6.7.0.p/src_disp_dftd3.f90.o libxtb.so.6.7.0.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.0.p/src_disp_dftd4.F90.o libxtb.so.6.7.0.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.0.p/src_disp_encharges.f90.o libxtb.so.6.7.0.p/src_disp_ncoord.f90.o libxtb.so.6.7.0.p/src_docking_search_nci.f90.o libxtb.so.6.7.0.p/src_docking_param.f90.o libxtb.so.6.7.0.p/src_docking_set_module.f90.o libxtb.so.6.7.0.p/src_extern_driver.f90.o libxtb.so.6.7.0.p/src_extern_mopac.f90.o libxtb.so.6.7.0.p/src_extern_orca.f90.o libxtb.so.6.7.0.p/src_extern_turbomole.f90.o libxtb.so.6.7.0.p/src_freq_io.f90.o libxtb.so.6.7.0.p/src_freq_project.f90.o libxtb.so.6.7.0.p/src_freq_utils.f90.o libxtb.so.6.7.0.p/src_gfnff_calculator.f90.o libxtb.so.6.7.0.p/src_gfnff_data.f90.o libxtb.so.6.7.0.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.0.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.0.p/src_gfnff_generator.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.0.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.0.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.0.p/src_gfnff_math.f.o libxtb.so.6.7.0.p/src_gfnff_mrec.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.0.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.0.p/src_gfnff_topology.f90.o libxtb.so.6.7.0.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.0.p/src_io_reader_genformat.f90.o libxtb.so.6.7.0.p/src_io_reader_orca.f90.o libxtb.so.6.7.0.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.0.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.0.p/src_io_writer_orca.f90.o libxtb.so.6.7.0.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.0.p/src_io_reader.f90.o libxtb.so.6.7.0.p/src_io_writer.f90.o libxtb.so.6.7.0.p/src_iff_calculator.f90.o libxtb.so.6.7.0.p/src_iff_data.f90.o libxtb.so.6.7.0.p/src_iff_iff_energy.f90.o libxtb.so.6.7.0.p/src_iff_iff_ini.f90.o libxtb.so.6.7.0.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.0.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.0.p/src_main_defaults.f90.o libxtb.so.6.7.0.p/src_main_geometry.f90.o libxtb.so.6.7.0.p/src_main_json.F90.o libxtb.so.6.7.0.p/src_main_property.F90.o libxtb.so.6.7.0.p/src_main_setup.f90.o libxtb.so.6.7.0.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.0.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.0.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.0.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.0.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.0.p/src_mctc_accuracy.f90.o libxtb.so.6.7.0.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.0.p/src_mctc_chartools.f90.o libxtb.so.6.7.0.p/src_mctc_convert.f90.o libxtb.so.6.7.0.p/src_mctc_filetypes.f90.o libxtb.so.6.7.0.p/src_mctc_io.f90.o libxtb.so.6.7.0.p/src_mctc_math.f90.o libxtb.so.6.7.0.p/src_mctc_namegen.f90.o libxtb.so.6.7.0.p/src_mctc_resize.f90.o libxtb.so.6.7.0.p/src_mctc_runtypes.f90.o libxtb.so.6.7.0.p/src_mctc_search.f90.o libxtb.so.6.7.0.p/src_mctc_sort.f90.o libxtb.so.6.7.0.p/src_mctc_symbols.f90.o libxtb.so.6.7.0.p/src_mctc_systools.F90.o libxtb.so.6.7.0.p/src_mctc_thresholds.f90.o libxtb.so.6.7.0.p/src_mctc_version.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.0.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.0.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.0.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.0.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.0.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.0.p/src_mctc_param_pse.f90.o libxtb.so.6.7.0.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.0.p/src_mctc_linalg.f90.o libxtb.so.6.7.0.p/src_mctc_lapack.f90.o libxtb.so.6.7.0.p/src_mctc_blas.f90.o libxtb.so.6.7.0.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.0.p/src_mctc_error.f90.o libxtb.so.6.7.0.p/src_mctc_signal.c.o libxtb.so.6.7.0.p/src_param_atomicmass.f90.o libxtb.so.6.7.0.p/src_param_atomicrad.f90.o libxtb.so.6.7.0.p/src_param_covalentradd3.f90.o libxtb.so.6.7.0.p/src_param_paulingen.f90.o libxtb.so.6.7.0.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.0.p/src_param_vdwradd3.f90.o libxtb.so.6.7.0.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.0.p/src_ptb_calculator.F90.o libxtb.so.6.7.0.p/src_ptb_param.F90.o libxtb.so.6.7.0.p/src_ptb_data.f90.o libxtb.so.6.7.0.p/src_ptb_vdzp.F90.o libxtb.so.6.7.0.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.0.p/src_ptb_integrals.F90.o libxtb.so.6.7.0.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.0.p/src_ptb_ncoord.F90.o libxtb.so.6.7.0.p/src_ptb_corebasis.F90.o libxtb.so.6.7.0.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.0.p/src_ptb_guess.F90.o libxtb.so.6.7.0.p/src_ptb_paulixc.F90.o libxtb.so.6.7.0.p/src_ptb_integral_types.F90.o libxtb.so.6.7.0.p/src_ptb_coulomb.F90.o libxtb.so.6.7.0.p/src_ptb_plusu.F90.o libxtb.so.6.7.0.p/src_ptb_property.F90.o libxtb.so.6.7.0.p/src_ptb_response.F90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.0.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.0.p/src_solv_born.f90.o libxtb.so.6.7.0.p/src_solv_cm5.f90.o libxtb.so.6.7.0.p/src_solv_cosmo.f90.o libxtb.so.6.7.0.p/src_solv_cpx.F90.o libxtb.so.6.7.0.p/src_solv_gbsa.f90.o libxtb.so.6.7.0.p/src_solv_input.F90.o libxtb.so.6.7.0.p/src_solv_kernel.f90.o libxtb.so.6.7.0.p/src_solv_lebedev.f90.o libxtb.so.6.7.0.p/src_solv_model.f90.o libxtb.so.6.7.0.p/src_solv_sasa.f90.o libxtb.so.6.7.0.p/src_solv_state.f90.o libxtb.so.6.7.0.p/src_solv_ddvolume.f90.o libxtb.so.6.7.0.p/src_tblite_calculator.F90.o libxtb.so.6.7.0.p/src_tblite_restart.F90.o libxtb.so.6.7.0.p/src_type_anc.f90.o libxtb.so.6.7.0.p/src_type_atomlist.f90.o libxtb.so.6.7.0.p/src_type_basisset.f90.o libxtb.so.6.7.0.p/src_type_buffer.f90.o libxtb.so.6.7.0.p/src_type_calculator.f90.o libxtb.so.6.7.0.p/src_type_coulomb.f90.o libxtb.so.6.7.0.p/src_type_data.f90.o libxtb.so.6.7.0.p/src_type_dispersion_model.f90.o libxtb.so.6.7.0.p/src_type_environment.f90.o libxtb.so.6.7.0.p/src_type_fragments.f90.o libxtb.so.6.7.0.p/src_type_identitymap.f90.o libxtb.so.6.7.0.p/src_type_iohandler.f90.o libxtb.so.6.7.0.p/src_type_molecule.f90.o libxtb.so.6.7.0.p/src_type_neighbourlist.f90.o libxtb.so.6.7.0.p/src_type_latticepoint.f90.o libxtb.so.6.7.0.p/src_type_options.f90.o libxtb.so.6.7.0.p/src_type_param.f90.o libxtb.so.6.7.0.p/src_type_pcem.f90.o libxtb.so.6.7.0.p/src_type_reader.F90.o libxtb.so.6.7.0.p/src_type_restart.F90.o libxtb.so.6.7.0.p/src_type_setvar.f90.o libxtb.so.6.7.0.p/src_type_solvation.f90.o libxtb.so.6.7.0.p/src_type_timer.f90.o libxtb.so.6.7.0.p/src_type_topology.f90.o libxtb.so.6.7.0.p/src_type_wavefunction.f90.o libxtb.so.6.7.0.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.0.p/src_type_wsc.f90.o libxtb.so.6.7.0.p/src_type_vendordata.f90.o libxtb.so.6.7.0.p/src_xtb_basisset.f90.o libxtb.so.6.7.0.p/src_xtb_calculator.f90.o libxtb.so.6.7.0.p/src_xtb_coulomb.f90.o libxtb.so.6.7.0.p/src_xtb_data.f90.o libxtb.so.6.7.0.p/src_xtb_dispersion.f90.o libxtb.so.6.7.0.p/src_xtb_eeq.f90.o libxtb.so.6.7.0.p/src_xtb_gfn0.f90.o libxtb.so.6.7.0.p/src_xtb_gfn1.f90.o libxtb.so.6.7.0.p/src_xtb_gfn2.f90.o libxtb.so.6.7.0.p/src_xtb_halogen.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.0.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.0.p/src_xtb_multipole.f90.o libxtb.so.6.7.0.p/src_xtb_repulsion.F90.o libxtb.so.6.7.0.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.0.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.0.p/src_aespot.f90.o libxtb.so.6.7.0.p/src_anharmlib.f90.o libxtb.so.6.7.0.p/src_aoparam.f90.o libxtb.so.6.7.0.p/src_approxrab.f90.o libxtb.so.6.7.0.p/src_axis_trafo.f90.o 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libxtb.so.6.7.0.p/src_expire.f90.o libxtb.so.6.7.0.p/src_features.F90.o libxtb.so.6.7.0.p/src_filetools.F90.o libxtb.so.6.7.0.p/src_fixparam.f90.o libxtb.so.6.7.0.p/src_foden.f90.o libxtb.so.6.7.0.p/src_fragment.f90.o libxtb.so.6.7.0.p/src_generate_wsc.f90.o libxtb.so.6.7.0.p/src_geoopt_driver.f90.o libxtb.so.6.7.0.p/src_geosum.f90.o libxtb.so.6.7.0.p/src_getkopt.f90.o libxtb.so.6.7.0.p/src_getname.f90.o libxtb.so.6.7.0.p/src_getsymnum.f90.o libxtb.so.6.7.0.p/src_gfn0param.f90.o libxtb.so.6.7.0.p/src_gfn_paramset.f90.o libxtb.so.6.7.0.p/src_gfn_prparam.f90.o libxtb.so.6.7.0.p/src_grad_core.f90.o libxtb.so.6.7.0.p/src_header.f90.o libxtb.so.6.7.0.p/src_hessian.F90.o libxtb.so.6.7.0.p/src_hlex.f90.o libxtb.so.6.7.0.p/src_ifind.f90.o libxtb.so.6.7.0.p/src_iniq.f90.o libxtb.so.6.7.0.p/src_intgrad.f90.o libxtb.so.6.7.0.p/src_intmodes.f90.o libxtb.so.6.7.0.p/src_intpack.f90.o libxtb.so.6.7.0.p/src_lidep.f90.o libxtb.so.6.7.0.p/src_lindh.f90.o libxtb.so.6.7.0.p/src_lin.f90.o 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libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.p/symmetry_symmetry_i.c.o [336/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -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 [337/347] gfortran -o libxtb.so.6.7.0 libxtb.so.6.7.0.p/src_api_calculator.f90.o 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libxtb.so.6.7.0.p/src_printout.f90.o libxtb.so.6.7.0.p/src_prmat.f90.o libxtb.so.6.7.0.p/src_pseudodiag.f90.o libxtb.so.6.7.0.p/src_qpot.f90.o libxtb.so.6.7.0.p/src_qsort.f90.o libxtb.so.6.7.0.p/src_rdcoord2.f90.o libxtb.so.6.7.0.p/src_read_gfn_param.f90.o libxtb.so.6.7.0.p/src_readin.f90.o libxtb.so.6.7.0.p/src_readl2.f90.o libxtb.so.6.7.0.p/src_readl.f90.o libxtb.so.6.7.0.p/src_relaxation_engine.f90.o libxtb.so.6.7.0.p/src_restart.f90.o libxtb.so.6.7.0.p/src_rmrottr.f90.o libxtb.so.6.7.0.p/src_rmsd.f90.o libxtb.so.6.7.0.p/src_scan_driver.f90.o libxtb.so.6.7.0.p/src_scanparam.f90.o libxtb.so.6.7.0.p/src_scc_core.f90.o libxtb.so.6.7.0.p/src_scf_module.F90.o libxtb.so.6.7.0.p/src_screening.f90.o libxtb.so.6.7.0.p/src_set_module.f90.o libxtb.so.6.7.0.p/src_setparam.f90.o libxtb.so.6.7.0.p/src_shake_module.f90.o libxtb.so.6.7.0.p/src_shiftlp.f90.o libxtb.so.6.7.0.p/src_single.f90.o libxtb.so.6.7.0.p/src_slater.f90.o libxtb.so.6.7.0.p/src_sphereparam.f90.o libxtb.so.6.7.0.p/src_spline2.f90.o libxtb.so.6.7.0.p/src_spline3.f90.o libxtb.so.6.7.0.p/src_splitparam.f90.o libxtb.so.6.7.0.p/src_stm.f.o libxtb.so.6.7.0.p/src_surfac.f.o libxtb.so.6.7.0.p/src_thermo.f90.o libxtb.so.6.7.0.p/src_timing.f90.o libxtb.so.6.7.0.p/src_topology.f90.o libxtb.so.6.7.0.p/src_vertical.f90.o libxtb.so.6.7.0.p/src_wrbas.f90.o libxtb.so.6.7.0.p/src_wrgbw.f90.o libxtb.so.6.7.0.p/src_wrmodef.f90.o libxtb.so.6.7.0.p/src_wrmo.f90.o libxtb.so.6.7.0.p/src_xhelp.f90.o libxtb.so.6.7.0.p/src_zmatpr.f90.o libxtb.so.6.7.0.p/symmetry_symmetry.f90.o libxtb.so.6.7.0.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-6.7.0=. -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 -[338/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -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 -[339/347] 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-6.7.0=. -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 +[338/347] 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-6.7.0=. -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 +[339/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_argparser.f90.o -c ../src/prog/argparser.f90 [340/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -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 -[341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -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 +[341/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 +../src/prog/thermo.f90:23:7: + + 23 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[342/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -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 @@ -18639,12 +18681,6 @@ 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[342/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_thermo.f90.o -c ../src/prog/thermo.f90 -../src/prog/thermo.f90:23:7: - - 23 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] [343/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.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-6.7.0=. -fstack-protector-strong -fstack-clash-protection -mbranch-protection=standard -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_irmod.f90.o -c ../src/prog/irmod.f90 ../src/prog/irmod.f90:23:7: @@ -18928,7 +18964,7 @@ cd obj-aarch64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=12 meson test ninja: Entering directory `/build/reproducible-path/xtb-6.7.0/obj-aarch64-linux-gnu' ninja: no work to do. -1/1 C API OK 1.40s +1/1 C API OK 1.56s Ok: 1 Expected Fail: 0 @@ -18989,10 +19025,10 @@ dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.7.0-1_arm64.deb'. -dpkg-deb: building package 'xtb' in '../xtb_6.7.0-1_arm64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.7.0-1_arm64.deb'. -dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.0-1_arm64.deb'. dpkg-deb: building package 'libxtb6' in '../libxtb6_6.7.0-1_arm64.deb'. +dpkg-deb: building package 'xtb' in '../xtb_6.7.0-1_arm64.deb'. +dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.7.0-1_arm64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.7.0-1_arm64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.7.0-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -19000,12 +19036,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2134310/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2134310/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/2783663 and its subdirectories -I: Current time: Sun Dec 28 00:27:39 -12 2025 -I: pbuilder-time-stamp: 1766924859 +I: removing directory /srv/workspace/pbuilder/2134310 and its subdirectories +I: Current time: Mon Nov 25 20:07:40 +14 2024 +I: pbuilder-time-stamp: 1732514860