Diff of the two buildlogs: -- --- b1/build.log 2024-05-09 11:47:52.942733045 +0000 +++ b2/build.log 2024-05-09 11:50:06.649037030 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Jun 11 06:08:53 -12 2025 -I: pbuilder-time-stamp: 1749665333 +I: Current time: Fri May 10 01:47:56 +14 2024 +I: pbuilder-time-stamp: 1715255276 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -30,51 +30,83 @@ 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/3540968/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2738685/tmp/hooks/D01_modify_environment starting +debug: Running on infom01-amd64. +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 May 9 11:48 /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/2738685/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2738685/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='amd64' - 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]="21" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='6098308a69494ef4af3cbed11f9775dc' - 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='3540968' - PS1='# ' - PS2='> ' + INVOCATION_ID=1ea04bd35fb84366a3d651480dc36e75 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-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=2738685 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.jQj7zdbL/pbuilderrc_ZPQR --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.jQj7zdbL/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' + 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.jQj7zdbL/pbuilderrc_D697 --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.jQj7zdbL/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' I: uname -a - Linux infom02-amd64 6.6.13+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.6.13-1~bpo12+1 (2024-02-15) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-21-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.90-1 (2024-05-03) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Jun 10 17:51 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3540968/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 8 11:24 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2738685/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -202,7 +234,7 @@ Get: 72 http://deb.debian.org/debian trixie/main amd64 meson all 1.4.0-2 [603 kB] Get: 73 http://deb.debian.org/debian trixie/main amd64 pkgconf-bin amd64 1.8.1-1+b2 [29.7 kB] Get: 74 http://deb.debian.org/debian trixie/main amd64 pkgconf amd64 1.8.1-1+b2 [26.2 kB] -Fetched 53.1 MB in 2s (31.0 MB/s) +Fetched 53.1 MB in 1s (64.6 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:amd64. (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 ... 19699 files and directories currently installed.) @@ -453,8 +485,8 @@ Setting up tzdata (2024a-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Wed Jun 11 18:09:44 UTC 2025. -Universal Time is now: Wed Jun 11 18:09:44 UTC 2025. +Local time is now: Thu May 9 11:48:58 UTC 2024. +Universal Time is now: Thu May 9 11:48:58 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -536,7 +568,11 @@ 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/2738685/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/2738685/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 @@ -630,15 +666,18 @@ [2/347] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.0.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -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 -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [3/347] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-x86_64-linux-gnu/xtb.p/xtb-deps.json [4/347] /usr/bin/meson --internal depscan libxtb.so.6.7.0.p/xtb.dat libxtb.so.6.7.0.p/depscan.dd /build/reproducible-path/xtb-6.7.0/obj-x86_64-linux-gnu/libxtb.so.6.7.0.p/xtb-deps.json -[5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 -[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[9/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_version.f90.o -c ../src/api/version.f90 -[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[12/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[13/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[5/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 +[6/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 +[7/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[8/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[10/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_api_version.f90.o -c ../src/api/version.f90 +[11/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[16/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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, @@ -669,7 +708,13 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[14/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -695,31 +740,27 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[15/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[17/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[18/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[20/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[21/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[19/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[22/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 [23/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[32/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[24/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[25/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[26/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[27/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[28/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[29/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[30/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[31/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[33/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[34/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[39/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 121 | integer :: length, order, currentLength @@ -735,12 +776,10 @@ 144 | end subroutine resizeReal | ^ note: ‘.tmp’ was declared here -[35/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[36/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[37/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[38/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[42/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -766,31 +805,42 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[43/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[44/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[45/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[46/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[47/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[48/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[49/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[50/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[51/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[52/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 [53/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[59/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[60/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -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 -fcf-protection -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 +[54/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[55/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[56/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[57/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[58/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[59/347] cc -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -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 -fcf-protection -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 ) @@ -813,31 +863,14 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[67/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[60/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[61/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[62/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[63/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[64/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[65/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[66/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -853,10 +886,31 @@ 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno | 1 Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[68/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[69/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[70/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[71/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[72/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[73/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[74/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[79/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[82/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -927,31 +981,43 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[75/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[76/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[77/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[78/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[80/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 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] -[81/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[83/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[84/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +../src/type/timer.f90:70:23: + + 70 | real(wp) :: time_cpu + | 1 +Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] +../src/type/timer.f90:71:24: + + 71 | real(wp) :: time_wall + | 1 +Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] +[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[89/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1017,38 +1083,15 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[85/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[86/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[87/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -../src/type/timer.f90:70:23: - - 70 | real(wp) :: time_cpu - | 1 -Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] -../src/type/timer.f90:71:24: +[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[90/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[91/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1079,7 +1122,12 @@ 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^ note: ‘r1’ was declared here -[92/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 34 | integer i,j,k,kk,mem,it1,it2,icall @@ -1095,11 +1143,97 @@ 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ note: ‘mem’ was declared here -[93/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[94/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[95/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[96/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[97/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:216:21: + + 216 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:200:35: + + 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/approxrab.f90:163:17: + + 163 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:163:21: + + 163 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:162:19: + + 162 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:162:21: + + 162 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:168:21: + + 168 | real(wp) :: ff,tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:117:17: + + 117 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:117:21: + + 117 | integer :: iat,jat,ati,atj + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:116:21: + + 116 | integer :: i,j,k,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/approxrab.f90:98:39: + + 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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.f90:49:10: + + 49 | if (k.gt.2)exit + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: + + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[105/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1155,23 +1289,123 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[98/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 236 | subroutine getLog(self, message) + 803 | VS=cthe + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/solv/ddcosmo/core.f90:1395:48: + + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:56: + + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1395:64: + + 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + | 1 +Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1242:38: + + 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:38: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:18: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:17: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 -Warning: ‘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: +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:52: - 245 | logical :: isError0 + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:29: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:59: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:167:21: + + 167 | integer :: istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:22: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear | 1 -Warning: Unused variable ‘iserror0’ declared at (1) [-Wunused-variable] -../src/type/environment.f90:187:18: +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:66: - 187 | integer :: iLog - | 1 -Warning: Unused variable ‘ilog’ declared at (1) [-Wunused-variable] -[99/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:34: + + 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear + | 1 +Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:42: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:66: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:55: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:48: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:52: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:168:59: + + 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + | 1 +Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:1133:17: + + 1133 | subroutine header(self) + | ^ +Warning: ‘header’ defined but not used [-Wunused-function] +../src/solv/ddcosmo/core.f90:1462:22: + + 1462 | pure subroutine ddmkxi(self, s, xi) + | ^ +Warning: ‘ddmkxi’ defined but not used [-Wunused-function] +[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1212,147 +1446,7 @@ 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz | 1 Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[100/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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.f90:49:10: - - 49 | if (k.gt.2)exit - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: - - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[101/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:216:21: - - 216 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:200:35: - - 200 | pure subroutine approx_rab(n,at,xyz,cn,dcndr,nsrb,srblist,shift,rab,grab) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/approxrab.f90:163:17: - - 163 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:163:21: - - 163 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:162:19: - - 162 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:162:21: - - 162 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:168:21: - - 168 | real(wp) :: ff,tmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:117:17: - - 117 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:117:21: - - 117 | integer :: iat,jat,ati,atj - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:116:21: - - 116 | integer :: i,j,k,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/approxrab.f90:98:39: - - 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -[102/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[103/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[104/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[108/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1603,145 +1697,70 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[106/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[107/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/solv/ddcosmo/core.f90:1395:48: - - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:56: - - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1395:64: - - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 - | 1 -Warning: Unused variable ‘stslm3’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1242:38: - - 1242 | real(wp) :: b, g1, g2, vvjk, tjk, f, xjk - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:38: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘d2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:18: - - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘fac’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:17: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:52: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘igrid’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:29: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:59: - - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘inear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:167:21: +[109/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 167 | integer :: istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:22: + 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: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:66: + 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: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘jnear’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:34: + 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: - 166 | integer :: iat, jat, i, ii, lnl, l, ind, m, igrid, inear, jnear - | 1 -Warning: Unused variable ‘lnl’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:42: + 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: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:66: + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘swthr’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:55: + 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: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:48: + 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: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:52: + 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: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:168:59: + 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: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr - | 1 -Warning: Unused variable ‘xt’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:1133:17: + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:350:16: - 1133 | subroutine header(self) - | ^ -Warning: ‘header’ defined but not used [-Wunused-function] -../src/solv/ddcosmo/core.f90:1462:22: + 350 | IF (E2(M) .LE. C) GO TO 40 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: - 1462 | pure subroutine ddmkxi(self, s, xi) - | ^ -Warning: ‘ddmkxi’ defined but not used [-Wunused-function] + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[110/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 [111/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[112/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1847,8 +1866,7 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[113/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -1864,14 +1882,20 @@ 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[114/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[115/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[116/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[117/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -1897,9 +1921,30 @@ 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] -[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[118/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[119/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[120/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 393 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +../src/mctc/lapack/trf.f90:362:47: + + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[121/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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)) @@ -1915,8 +1960,10 @@ 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[122/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[123/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[124/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 86 | integer :: i,ii,j,k,l,m,mm @@ -1932,46 +1979,46 @@ 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[125/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[127/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 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: +[126/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 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: - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: + 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: - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: + 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) + | 2 +...... + 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: - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 342 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:88:43: - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) - | 1 -Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] -../src/fragment.f90:75:24: + 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: - 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + 514 | pure subroutine com(n,at,xyz,sum3) | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[128/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[129/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 [130/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -1984,7 +2031,18 @@ | ^ note: ‘mem’ was declared here [131/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[132/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) + | 1 +Warning: Unused variable ‘iring’ declared at (1) [-Wunused-variable] +../src/fragment.f90:75:24: + + 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[133/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -2650,45 +2708,23 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) - | 2 -...... - 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: +[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 342 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:88:43: + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: - 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: + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: - 514 | pure subroutine com(n,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[134/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[135/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -2705,76 +2741,12 @@ 142 | subroutine gfn0_prparam(iunit,n,at,par) | 1 Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[138/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[139/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:32:49: - - 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:29: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:42: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:57: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:41: - - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:32: - - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] -../src/locmode.f90:22:30: - - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:41:17: - - 41 | nvar=highest-6 - | ^ -Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] -../src/locmode.f90:29:50: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | ^ -note: ‘highest’ was declared here -[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[137/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[140/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[141/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[142/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -2825,94 +2797,8 @@ 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 44 | integer :: m,k,AA,B,X,ati,atj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:33:26: - - 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/xtb/halogen.f90:47:25: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:45:34: - - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 2 -...... - 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/onetri.f90:58:60: - - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[143/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[144/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3003,88 +2889,40 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘e_diis.dim[1].ubound’ was declared here -[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:27: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:27: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:30: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:36: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:24: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:30: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:36: - - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:27: +[145/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[146/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:30: + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:47:17: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:33: + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:36: + 44 | integer :: m,k,AA,B,X,ati,atj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:33:26: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:24: + 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/xtb/halogen.f90:47:25: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:24: + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:45:34: - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[147/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[148/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3100,10 +2938,24 @@ 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] -[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[149/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + | 2 +...... + 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/onetri.f90:58:60: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[150/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3139,29 +2991,107 @@ 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[151/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[152/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 171 | integer i, j - | 1 + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:32:49: + + 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:29: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:42: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +../src/locmode.f90:29:57: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:41: - 407 | integer :: i,j,k + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:32: + + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] +../src/locmode.f90:22:30: + + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:41:17: + + 41 | nvar=highest-6 + | ^ +Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] +../src/locmode.f90:29:50: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | ^ +note: ‘highest’ was declared here +[153/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 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] +[154/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[155/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[156/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3217,6 +3147,117 @@ 322 | real(wp) :: a,b,v | 1 Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[157/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[158/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[159/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:27: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:27: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:30: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:33: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:36: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:24: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:33: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:30: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:36: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:30: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:36: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:24: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:24: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[160/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[161/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[162/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] [163/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -3228,29 +3269,90 @@ 62 | real(wp) tmp(n) | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[164/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: - 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: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: - 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: + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[165/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 +../src/dipole.f90:94:27: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/dipole.f90:38:65: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/dipole.f90:39:27: + + 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut + | 1 +Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] +../src/dipole.f90:34:22: + + 34 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:36: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:39: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:31: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:56: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:33: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:42: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/dipole.f90:37:45: + + 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:41: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/dipole.f90:38:45: + + 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg + | 1 +Warning: Unused variable ‘sss’ declared at (1) [-Wunused-variable] +[166/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[167/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3269,7 +3371,65 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:20:45: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] +../src/hlex.f90:37:30: + + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: + + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: + + 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +[169/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) @@ -3315,72 +3475,40 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[168/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[171/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[172/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 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: + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: - 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: + 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: - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: + 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: - 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: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[173/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] +[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3416,144 +3544,57 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[174/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f +../src/david.f:653:17: - 68 | integer n,idum + 653 | integer i,m,mp1 | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[175/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:241:42: - - 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:24: - - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:239:29: +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:653:21: - 239 | integer iter,ineue(1),janf!,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:240:49: + 653 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:328:17: - 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:250:52: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/david.f:328:21: - 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:35: + 328 | integer i,m,mp1 + | 1 +Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] +../src/david.f:60:36: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david2.f90:45:42: - - 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 - | 1 -Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:24: - - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] -../src/david2.f90:43:29: - - 43 | integer iter,ineue(1),janf,lun1,lun2 - | 1 -Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] -../src/david2.f90:44:49: - - 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu - | 1 -Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] -../src/david2.f90:52:52: +../src/david.f:60:53: - 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 + 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[176/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_dipole.f90.o -c ../src/dipole.f90 -../src/dipole.f90:94:27: - - 94 | subroutine calc_dipole(n,at,xyz,z,nao,P,dpint,dip,d) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/dipole.f90:38:65: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/dipole.f90:39:27: - - 39 | real(wp) :: point(3),gm2,ttt(3),tt1,tt2,tt3,intcut - | 1 -Warning: Unused variable ‘gm2’ declared at (1) [-Wunused-variable] -../src/dipole.f90:34:22: - - 34 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:36: +../src/david.f:385:36: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:39: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:31: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:56: - - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘lmnfak’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:33: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:42: - - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/dipole.f90:37:45: +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david.f:385:53: - 37 | integer :: ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:41: + 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david.f:54:72: - 38 | real(wp) :: xyza(3),xyzb(3),rab,est,ss,sss,lmnfak(84),gama,arg - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/dipole.f90:38:45: + 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +../src/david.f:379:72: - 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] + 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 + | ^ +Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] [177/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -3590,57 +3631,17 @@ 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax | ^ note: ‘zsave’ was declared here -[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_david.f.o -c ../src/david.f -../src/david.f:653:17: - - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:653:21: +[178/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 653 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:328:17: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 328 | integer i,m,mp1 + 68 | integer n,idum | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/david.f:328:21: - - 328 | integer i,m,mp1 - | 1 -Warning: Unused variable ‘mp1’ declared at (1) [-Wunused-variable] -../src/david.f:60:36: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:60:53: - - 60 | real*8, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:385:36: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/david.f:385:53: - - 385 | real*4, allocatable :: AB(:,:),av(:),tmpav(:,:) - | 1 -Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -../src/david.f:54:72: - - 54 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -../src/david.f:379:72: - - 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 - | ^ -Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] [179/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -3797,42 +3798,70 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] -[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[180/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:20:45: + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:241:42: - 20 | subroutine hlex(nat,at,nbf,nao,ihomo,xyz,focc,s,cmo,eiga,basis) - | 1 -Warning: Unused dummy argument ‘focc’ at (1) [-Wunused-dummy-argument] -../src/hlex.f90:37:30: + 241 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:24: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/hlex.f90:37:25: + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:239:29: - 37 | integer :: mo,n,i,j,k,idum,ii - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hlex.f90:20:47: + 239 | integer iter,ineue(1),janf!,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:240:49: - 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] -[181/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[182/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 240 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:250:52: - 210 | integer,private :: idum - | 1 -Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:35: + + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/david2.f90:45:42: + + 45 | integer l1,l2,k,LWORK,LIWORK,INFO,i,ien,ialt,memlun2 + | 1 +Warning: Unused variable ‘ien’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:24: + + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘ineue’ declared at (1) [-Wunused-variable] +../src/david2.f90:43:29: + + 43 | integer iter,ineue(1),janf,lun1,lun2 + | 1 +Warning: Unused variable ‘janf’ declared at (1) [-Wunused-variable] +../src/david2.f90:44:49: + + 44 | integer iideks(maxiter),idum,j,jalt,ilauf,jneu + | 1 +Warning: Unused variable ‘jneu’ declared at (1) [-Wunused-variable] +../src/david2.f90:52:52: + + 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) + | 1 +Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] +[183/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3843,20 +3872,817 @@ 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas | 1 Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[184/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[185/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 +[186/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_scanparam.f90.o -c ../src/scanparam.f90 ../src/scanparam.f90:121:35: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[187/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:33: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:33: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:20: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:30: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:36: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:42: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:20: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:22: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:25: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:24: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:29: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:17: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:21: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:28: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:15: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:17: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:19: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1092:16: + + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:17: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:22: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:20: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1033:40: + + 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:1012:26: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:24: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1012:19: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:17: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1015:16: + + 1015 | integer :: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:22: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1013:34: + + 1013 | real(wp) :: smaxd, sasad, sasaw + | 1 +Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:18: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:28: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:23: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:18: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: + + 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:948:18: + + 948 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: + + 851 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:603:32: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:37: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:52: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:35: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:45: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:30: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:40: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:29: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:39: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:64: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:34: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:39: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:44: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:220:29: + + 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[188/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[189/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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, & + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:304:43: + + 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:26: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: + + 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:116:43: + + 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:120:24: + + 120 | real(wp) :: wofrot,RT + | 1 +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:32: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:35:37: + + 35 | integer,allocatable :: ictdum(:,:) + | 1 +Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/) + | 1 +Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] +../src/aespot.f90:23:43: + + 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) + | 1 +Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] +../src/aespot.f90:1121:39: + + 1121 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1097:40: + + 1097 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1075:40: + + 1075 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) + | 1 +Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:1037:18: + + 1037 | real(wp) rco,f1,f2 + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1037:21: + + 1037 | real(wp) rco,f1,f2 + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1014:14: + + 1014 | integer i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1014:16: + + 1014 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:24: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:27: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:32: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:1013:37: + + 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:989:14: + + 989 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:934:29: + + 934 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:943:22: + + 943 | integer i,j,k,l,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:18: + + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:20: + + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:30: + + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/aespot.f90:891:33: + + 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:785:28: + + 785 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:796:25: + + 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] +../src/aespot.f90:796:29: + + 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] +../src/aespot.f90:796:33: + + 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi + | 1 +Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] +../src/aespot.f90:800:23: + + 800 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/aespot.f90:800:20: + + 800 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:798:45: + + 798 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 + | 1 +Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:38: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:44: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:16: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:36: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:27: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:589:30: + + 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:51: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:20: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:24: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:59: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:28: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:586:63: + + 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a + | 1 +Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] +../src/aespot.f90:587:32: + + 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:38: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:44: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:16: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:36: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:27: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:461:30: + + 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj + | 1 +Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:20: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:24: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:28: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:459:32: + + 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 + | 1 +Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:33: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:30: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/aespot.f90:406:18: + + 406 | integer i,j,k,l,ii,jj,ij,kl,kj + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/aespot.f90:296:23: + + 296 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/aespot.f90:296:20: + + 296 | integer i,j,k,l,m,ki,kj,kl + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:289:44: + + 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 + | 1 +Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:150:34: + + 150 | integer i,j,k,l,ii,jj,kl,kj,lin + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] +../src/aespot.f90:113:16: + + 113 | real(wp) aesi + | 1 +Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] +../src/aespot.f90:109:29: + + 109 | subroutine unscalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:109:34: + + 109 | subroutine unscalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:114:16: + + 114 | integer i,iat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/aespot.f90:92:27: + + 92 | subroutine scalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:92:32: + + 92 | subroutine scalecamm(nat,at,dipm,qp) + | 1 +Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] +../src/aespot.f90:96:16: + + 96 | integer i,iat + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:43: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:23: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:26: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:18: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:29: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/aespot.f90:47:20: + + 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:18: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:21: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:15: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:27: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:30: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:33: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:36: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:43:26: + + 43 | real(wp) tmp1,tmp2,tmp3,tmp4 + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/aespot.f90:43:31: + + 43 | real(wp) tmp1,tmp2,tmp3,tmp4 + | 1 +Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] +../src/aespot.f90:44:24: + + 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + | 1 +Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] +../src/printout.f90:72:15: + + 72 | integer :: i,l,err + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/printout.f90:59:32: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:59:51: + + 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/printout.f90:38:43: + + 38 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -3912,53 +4738,68 @@ 39 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[190/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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, & - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:304:43: +[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:26: + 738 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:688:23: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: - 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:116:43: + 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: - 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:120:24: + 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: - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + 228 | integer :: nAt, nId, iAt, iId | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[191/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 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 +[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -4134,247 +4975,93 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[192/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Unused variable ‘dum5’ declared at (1) [-Wunused-variable] -../src/printout.f90:72:15: +[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 72 | integer :: i,l,err - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/printout.f90:59:32: - - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:59:51: - - 59 | subroutine setup_summary(iunit,n,fname,xcontrol,wfx,xrc) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/printout.f90:38:43: - - 38 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[193/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[194/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/qpot.f90:200:13: - - 200 | logical da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:18: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:33: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:30: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:136:18: - - 136 | integer i,j,k,l,n - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/qpot.f90:29:13: - - 29 | logical ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:22: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/qpot.f90:18:29: - - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: - - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: +../src/xtb/basisset.f90:322:14: - 57 | integer n,nn,j,nat,k,nfix - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: +../src/xtb/basisset.f90:322:16: - 57 | integer n,nn,j,nat,k,nfix - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: - - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[195/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +../src/xtb/basisset.f90:322:18: - 67 | real(wp) :: r,f,rco + 322 | integer i,j,k,l | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[196/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 40 | integer :: elem,valao + | 1 +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: - 738 | integer :: i,iat + 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/type/molecule.f90:688:23: +../src/xtb/basisset.f90:42:34: - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: + 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: - 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: + 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: - 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: + 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: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: + 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: - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: + 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: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: + 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: - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: + 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: - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: + 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: - 646 | pure function molecular_mass(self) result(molmass) - | -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: + 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: - 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: + 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: - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[197/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 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] +[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -4550,730 +5237,91 @@ 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[198/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[199/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 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: - 141 | 99 ncons = nconsu - | 1 -Warning: Label 99 at (1) defined but not used [-Wunused-label] -../src/shake_module.f90:168:13: + 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: - 168 | real(wp) r, dev,dist,denom - | 1 + 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/shake_module.f90:163:18: +../src/cube.f90:62:18: - 163 | real(wp) vel(3) + 62 | real*8 thr,thr3,intcut,intcut2,boff | 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: +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: - 50 | integer :: nbond - | 1 -Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] -../src/shake_module.f90:89:15: + 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: - 89 | if(at(jmin).eq.1) then - | ^ -Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shake_module.f90:53:30: + 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: - 53 | integer :: iat,jat,i,j,jmin - | ^ -note: ‘jmin’ was declared here -[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 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] +[200/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:26: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:45: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:33: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:48: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:33: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:20: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:30: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:36: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:42: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:20: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:22: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:25: +[201/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) | 1 -Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:24: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:29: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:17: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:21: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:28: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:15: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:17: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:19: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1092:16: - - 1092 | integer :: kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:23: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:52: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:17: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:22: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:24: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:28: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:20: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:20: + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + 66 | integer :: i,j,k | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1033:40: +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[202/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) - | 1 + 337 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:1012:26: +../src/readin.f90:348:26: - 1012 | real(wp) :: hbed, dhbed + 348 | real(wp) :: floats(3),f | 1 -Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:24: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1012:19: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:17: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1015:16: - - 1015 | integer :: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:22: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1013:34: - - 1013 | real(wp) :: smaxd, sasad, sasaw - | 1 -Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:18: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:36: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:32: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:28: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:23: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:18: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:932:49: - - 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:948:18: - - 948 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:851:18: +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:18: - 851 | real(wp) rcutn2, lrcut2, srcut2 + 350 | integer :: j,k,cs,cf,ncheck | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:603:32: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:37: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:52: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:35: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:45: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:30: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:40: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:29: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:39: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:64: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:34: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:39: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:44: - - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:220:29: - - 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/esp.f:316:17: - - 316 | dimension d(3),dd(84),ddd(35) - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/esp.f:258:46: - - 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:256:21: - - 256 | integer i,j,k,l,iprimcount,jprimcount - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:257:45: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:257:48: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:257:40: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:257:42: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:257:51: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:257:54: - - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:45: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:196:37: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/esp.f:196:41: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/esp.f:180:41: +../src/readin.f90:350:31: - 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, - | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/esp.f:194:21: + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:292:21: - 194 | integer i,j,k,l,iprimcount,jprimcount,ppp + 292 | integer :: i,j,k,l,err | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:195:45: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:195:48: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:195:40: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:195:42: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:195:51: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:195:54: - - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:33: - - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/esp.f:197:25: - - 197 | real*8 tt1,ttt,thr,cce,pthr2 - | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[208/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:86: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:58: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:86:46: - - 86 | type(error_type), allocatable :: error - | 1 -Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] -../src/solv/cpx.F90:77:76: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:64: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:35: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:47: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:66: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:77:99: - - 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) - | 1 -Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/solv/cpx.F90:62:46: - - 62 | type(error_type), allocatable :: error - | 1 -Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] -../src/solv/cpx.F90:55:31: - - 55 | subroutine setup_cpcmx(self, env, solvent) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/solv/cpx.F90:55:45: - - 55 | subroutine setup_cpcmx(self, env, solvent) - | 1 -Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[203/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -5654,460 +5702,423 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: +[204/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:18: - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: - 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) - | 1 -Warning: Unused PRIVATE module variable ‘llao’ declared at (1) [-Wunused-value] -../src/aespot.f90:23:43: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: - 23 | integer,private, parameter :: llao2(0:3) = (/ 1, 3, 5, 7/) - | 1 -Warning: Unused PRIVATE module variable ‘llao2’ declared at (1) [-Wunused-value] -../src/aespot.f90:1121:39: + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: - 1121 | subroutine gfn2broyden_out(n,istart,nbr,q_in,dipm,qp) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1097:40: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:33: - 1097 | subroutine gfn2broyden_save(n,istart,nbr,dipm,qp,q_in) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1075:40: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:30: - 1075 | subroutine gfn2broyden_diff(n,istart,nbr,dipm,qp,q_in,dq) - | 1 -Warning: Unused dummy argument ‘nbr’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:1037:18: + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: - 1037 | real(wp) rco,f1,f2 + 136 | integer i,j,k,l,n | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1037:21: - - 1037 | real(wp) rco,f1,f2 - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1014:14: - - 1014 | integer i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1014:16: - - 1014 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:24: - - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:27: +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:32: + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:1013:37: + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: - 1013 | real(wp) rco,t1,t2,t3,t4,tmp1,tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:989:14: + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: - 989 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:934:29: + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: - 934 | subroutine mmomgabzero(nat,at,xyz,kdmp3,kdmp5,radcn,gab3,gab5) + 18 | subroutine qpotini(natoms,iat,xyz) | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:943:22: +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: - 943 | integer i,j,k,l,lin + 26 | integer i,j,k,nread,at(natoms) | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:18: +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: + + 57 | integer n,nn,j,nat,k,nfix + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:20: +../src/qpot.f90:57:23: - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:30: + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/qpot.f90:88:30: - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk + 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/aespot.f90:891:33: - - 891 | integer :: i,j,m,k,ntot,mi,mj,ki,kj,mm,kk - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:785:28: +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +[205/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 785 | subroutine aniso_grad(nat,at,xyz,q,dipm,qp,kdmp3,kdmp5, & - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:796:25: + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[206/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e01’ declared at (1) [-Wunused-variable] -../src/aespot.f90:796:29: + 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: - 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e02’ declared at (1) [-Wunused-variable] -../src/aespot.f90:796:33: + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: - 796 | real(wp) ed,eq,edd,e01,e02,e11,r2,tt,tt3,q1,dxi - | 1 -Warning: Unused variable ‘e11’ declared at (1) [-Wunused-variable] -../src/aespot.f90:800:23: + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: - 800 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/aespot.f90:800:20: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[207/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 800 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:798:45: + 141 | 99 ncons = nconsu + | 1 +Warning: Label 99 at (1) defined but not used [-Wunused-label] +../src/shake_module.f90:168:13: - 798 | real(wp) dgab3,dgab5,damp1,damp2,ddamp,qs2 - | 1 -Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:38: + 168 | real(wp) r, dev,dist,denom + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:163:18: - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:44: + 163 | real(wp) vel(3) + | 1 +Warning: Unused variable ‘vel’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:161:20: - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:16: + 161 | real(wp) virsh(3),tstep + | 1 +Warning: Unused variable ‘virsh’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:50:19: - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:36: + 50 | integer :: nbond + | 1 +Warning: Unused variable ‘nbond’ declared at (1) [-Wunused-variable] +../src/shake_module.f90:89:15: - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:27: + 89 | if(at(jmin).eq.1) then + | ^ +Warning: ‘jmin’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shake_module.f90:53:30: - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:589:30: + 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[209/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[210/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[211/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 589 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:51: + 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: - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t1a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:20: + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[212/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[213/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[214/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:24: + 115 | subroutine print_cpcmx(self,verbose) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:86: - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:59: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘conv_crit’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:58: - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t3a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:28: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘energy_gas’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:86:46: - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:586:63: + 86 | type(error_type), allocatable :: error + | 1 +Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] +../src/solv/cpx.F90:77:76: - 586 | real(wp) ra(3),dra(3),rb(3),stmp,dum3a,dum5a,t1a,t2a,t3a,t4a,r2a - | 1 -Warning: Unused variable ‘t4a’ declared at (1) [-Wunused-variable] -../src/aespot.f90:587:32: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘max_cycle’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:64: - 587 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:38: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘probe’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:35: - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:44: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:47: - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘dum5b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:16: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:66: - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:36: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Unused dummy argument ‘t’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:77:99: - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:27: + 77 | subroutine calculate_cpcmx(self,env,solvent,energy_gas,probe,T,max_cycle,conv_crit,total_energy) + | 1 +Warning: Dummy argument ‘total_energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/solv/cpx.F90:62:46: - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:461:30: + 62 | type(error_type), allocatable :: error + | 1 +Warning: Unused variable ‘error’ declared at (1) [-Wunused-variable] +../src/solv/cpx.F90:55:31: - 461 | integer i,j,k,l1,l2,ll,m,mx,ki,kj - | 1 -Warning: Unused variable ‘mx’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:20: + 55 | subroutine setup_cpcmx(self, env, solvent) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/solv/cpx.F90:55:45: - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t1b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:24: + 55 | subroutine setup_cpcmx(self, env, solvent) + | 1 +Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] +[215/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[216/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t2b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:28: + 404 | integer i,j,k,nbin,bin(10) + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/esp.f:316:17: - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t3b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:459:32: + 316 | dimension d(3),dd(84),ddd(35) + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/esp.f:258:46: - 459 | real(wp) r2ab,t1b,t2b,t3b,t4b,dum3b,dum5b,dtmp(3),qtmp(6),g3,g5 - | 1 -Warning: Unused variable ‘t4b’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:33: + 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:256:21: - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:30: + 256 | integer i,j,k,l,iprimcount,jprimcount + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:257:45: - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/aespot.f90:406:18: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:257:48: - 406 | integer i,j,k,l,ii,jj,ij,kl,kj - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/aespot.f90:296:23: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:257:40: - 296 | integer i,j,k,l,m,ki,kj,kl - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/aespot.f90:296:20: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:257:42: - 296 | integer i,j,k,l,m,ki,kj,kl - | 1 + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:289:44: +../src/esp.f:257:51: - 289 | real(wp) edd,e01,e02,e11,r2,tt,tt3,q1,qs2 - | 1 -Warning: Unused variable ‘qs2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:150:34: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:257:54: - 150 | integer i,j,k,l,ii,jj,kl,kj,lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/aespot.f90:113:16: + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:45: - 113 | real(wp) aesi - | 1 -Warning: Unused variable ‘aesi’ declared at (1) [-Wunused-variable] -../src/aespot.f90:109:29: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:196:37: - 109 | subroutine unscalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:109:34: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/esp.f:196:41: - 109 | subroutine unscalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:114:16: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/esp.f:180:41: - 114 | integer i,iat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/aespot.f90:92:27: + 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/esp.f:194:21: - 92 | subroutine scalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:92:32: + 194 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:195:45: - 92 | subroutine scalecamm(nat,at,dipm,qp) - | 1 -Warning: Unused dummy argument ‘dipm’ at (1) [-Wunused-dummy-argument] -../src/aespot.f90:96:16: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:195:48: - 96 | integer i,iat - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:43: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:195:40: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:23: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:195:42: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:26: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:195:51: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:18: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:195:54: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:29: + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:33: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/aespot.f90:47:20: + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/esp.f:197:25: - 47 | integer i,j,k,l,m,ii,jj,ll,kk,mq,md,ij - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:18: + 197 | real*8 tt1,ttt,thr,cce,pthr2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +[217/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[218/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[219/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +../src/io/writer/turbomole.f90:157:18: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:21: + 157 | h = normalModes + | ^ +Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:15: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:27: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:30: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:33: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:36: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:43:26: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 43 | real(wp) tmp1,tmp2,tmp3,tmp4 - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/aespot.f90:43:31: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 43 | real(wp) tmp1,tmp2,tmp3,tmp4 - | 1 -Warning: Unused variable ‘tmp4’ declared at (1) [-Wunused-variable] -../src/aespot.f90:44:24: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +[220/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 [221/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -6115,9 +6126,33 @@ | 1 Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] [222/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[223/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[224/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 @@ -6278,11 +6313,11 @@ 1233 | end module xtb_docking_param | ^ note: ‘__var_7_mmb’ declared here +[225/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[227/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[228/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[229/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -6298,7 +6333,9 @@ 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[230/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[231/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -6309,15 +6346,29 @@ 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[232/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 186 | real(wp) :: alpha, zeff, kExp, cutoff2 | 1 Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[233/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[234/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[235/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 20 | use xtb_mctc_blas @@ -6356,86 +6407,7 @@ 225 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[236/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[237/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[238/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[239/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:587:46: - - 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:34: - - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:481:38: - - 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:34: - - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:397:38: - - 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:346:22: - - 346 | real(wp) :: expterm - | 1 -Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] -../src/disp/ncoord.f90:292:34: - - 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 - | 1 -Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[240/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -6486,7 +6458,120 @@ 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[241/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: + + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: + + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 177 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -6657,14 +6742,237 @@ 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[242/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[243/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[244/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 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] +[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 700 | real(wp) :: rij(3), r, rco, den, r2, xn, tmp, dtmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:587:46: + + 587 | real(wp) :: rij(3), r, rco, den, rr, r2, xn, tmp + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:34: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:481:38: + + 481 | real(wp) :: rij(3), r, rco, den, rr, r2, tmp + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:34: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:397:38: + + 397 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:346:22: + + 346 | real(wp) :: expterm + | 1 +Warning: Unused variable ‘expterm’ declared at (1) [-Wunused-variable] +../src/disp/ncoord.f90:292:34: + + 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 + | 1 +Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] +[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:24: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:789:38: + + 789 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz,term1,term3,a2,am1 + | 1 +Warning: Unused variable ‘r0’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:684:39: + + 684 | subroutine polynomial_cavity_all(nat,at,xyz,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:650:40: + + 650 | subroutine polynomial_cavity_frag(nat,at,xyz,fragment,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:616:40: + + 616 | subroutine polynomial_cavity_list(nat,at,xyz,nlist,list,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:559:47: + + 559 | subroutine logfermi_cavity_sandwich_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:503:47: + + 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:450:46: + + 450 | subroutine logfermi_cavity_sandwich_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:417:37: + + 417 | subroutine logfermi_cavity_all(nat,at,xyz,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:381:38: + + 381 | subroutine logfermi_cavity_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:345:38: + + 345 | subroutine logfermi_cavity_list(nat,at,xyz,nlist,list,temp,alpha,center,radius,& + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:161:28: + + 161 | subroutine getsphererad(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/sphereparam.f90:167:21: + + 167 | real(wp) :: dum(3),rx,ry,rz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:22: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:16: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:18: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/sphereparam.f90:168:20: + + 168 | real(wp) :: x,y,z,f,rr,r + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 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 variable ‘trvecint2’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:555:48: + + 555 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum + | 1 +Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:525:20: + + 525 | integer :: j,k,iTr,counter,counter2 + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:377:21: + + 377 | integer :: indx + | 1 +Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] +../src/gfnff/neighbor.f90:107:36: + + 107 | subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param) + | 1 +Warning: Unused dummy argument ‘rab’ at (1) [-Wunused-dummy-argument] +../src/gfnff/neighbor.f90:296:17: + + 296 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then + | ^ +Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/neighbor.f90:144:20: + + 144 | real(wp) :: sh + | ^ +note: ‘sh’ was declared here +[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -6800,257 +7108,315 @@ 884 | elemental function pair_scale(iat, jat) result(scale) | Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[245/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: +[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount + | 1 +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: + 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: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: + 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: - 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: + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: - 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: + 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] +[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: + 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: - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[0]’ was declared here +../src/type/calculator.f90:180:66: - 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: + 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: - 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: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[3]’ was declared here +../src/type/calculator.f90:181:66: - 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: + 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: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[4]’ was declared here +../src/type/calculator.f90:182:66: - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[246/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[247/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 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: - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[6]’ was declared here +../src/type/calculator.f90:183:66: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: + 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: - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[7]’ was declared here +../src/type/calculator.f90:184:66: - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: + 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: - 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: + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[8]’ was declared here +[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 36 | integer :: i,j,k,iref,iat + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:18: + + 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: +../src/main/geometry.f90:132:22: - 36 | integer :: i,j,k,iref,iat + 132 | integer :: iat,jat + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:20: + + 131 | integer :: i,j,k,l,m | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: +../src/main/geometry.f90:131:22: - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:131:24: - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[248/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 131 | integer :: i,j,k,l,m + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:149:25: - 604 | integer :: i,j,s,k,kk, lin - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:603:37: + 149 | real(wp) :: moments(3) + | 1 +Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:18: - 603 | integer :: trVecInt2(3,iTrDim) - | 1 -Warning: Unused variable ‘trvecint2’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:555:48: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:323:23: - 555 | integer :: k, l, iTrdum, sizenb, sizeindx, jdum - | 1 -Warning: Unused variable ‘sizeindx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:525:20: + 323 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:462:29: - 525 | integer :: j,k,iTr,counter,counter2 - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:377:21: + 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/main/geometry.f90:290:18: - 377 | integer :: indx - | 1 -Warning: Unused variable ‘indx’ declared at (1) [-Wunused-variable] -../src/gfnff/neighbor.f90:107:36: + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:290:23: - 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: + 290 | integer :: imax,imin + | 1 +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/main/geometry.f90:419:27: - 296 | if(NORM2(vec)*(1-1/sh).gt.cutoff) then - | ^ -Warning: ‘sh’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/neighbor.f90:144:20: + 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 144 | real(wp) :: sh - | ^ -note: ‘sh’ was declared here -[249/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/constr.f90:174:60: - 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: + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 1 +Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] +../src/constr.f90:173:66: - 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: + 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d + | 1 +Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:42: - 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: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: - 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: + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: - 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: + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:15: - 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: + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:19: - 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: + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:821:31: - 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: + 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: - 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: + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: - 503 | subroutine logfermi_cavity_sandwich_frag(nat,at,xyz,fragment,temp,alpha,center,radius,& + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:23: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:42: + + 575 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:575:47: + + 575 | & sinphi,cosphi,onenner,thab,thbc,& | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:450:46: +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:580:52: - 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: + 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:27: - 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: + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:32: - 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: + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:27: - 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: + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:32: - 161 | subroutine getsphererad(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/sphereparam.f90:167:21: + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1198:80: - 167 | real(wp) :: dum(3),rx,ry,rz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:22: + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:16: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:16: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ij’ was declared here +../src/constr.f90:1198:80: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:18: + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:26: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/sphereparam.f90:168:20: + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ik’ was declared here +../src/constr.f90:1198:80: - 168 | real(wp) :: x,y,z,f,rr,r - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[250/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:21: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2jk’ was declared here +[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -7628,636 +7994,125 @@ Warning: Unused variable ‘rabc’ declared at (1) [-Wunused-variable] ../src/disp/dftd3.f:468:21: - 468 | real(wp) rcovij - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:464:28: - - 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 - | 1 -Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:465:23: - - 465 | real(wp) rik_dist,rjk_dist - | 1 -Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:464:35: - - 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:465:32: - - 465 | real(wp) rik_dist,rjk_dist - | 1 -Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:51: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:462:20: - - 462 | real(wp) rthr3,s6 - | 1 -Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:18: - - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:35: - - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:55: - - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:48: - - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:458:51: - - 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - | 1 -Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:30: - - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:459:52: - - 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:460:57: - - 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:21: - - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:476:29: - - 476 | real(wp) vec(3),vec2(3) - | 1 -Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:480:31: - - 480 | real(wp) dc6iji,dc6ijj,x1 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:42: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:36: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:45: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:39: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:457:48: - - 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc - | 1 -Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] -../src/disp/dftd3.f:598:39: - - 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[251/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[252/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[253/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:18: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:132:22: - - 132 | integer :: iat,jat - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:20: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:22: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:131:24: - - 131 | integer :: i,j,k,l,m - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:149:25: - - 149 | real(wp) :: moments(3) - | 1 -Warning: Unused variable ‘moments’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:18: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:323:23: - - 323 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:462:29: - - 462 | subroutine calc_torsions(n,at,xyz,bond,maxtrsn,ntrsn,trsn,it) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/main/geometry.f90:290:18: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:290:23: - - 290 | integer :: imax,imin - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/main/geometry.f90:419:27: - - 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[254/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 - | ^ -Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[0]’ was declared here -../src/type/calculator.f90:180:66: - - 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 - | ^ -Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[3]’ was declared here -../src/type/calculator.f90:181:66: - - 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 - | ^ -Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[4]’ was declared here -../src/type/calculator.f90:182:66: - - 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 - | ^ -Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[6]’ was declared here -../src/type/calculator.f90:183:66: - - 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 - | ^ -Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[7]’ was declared here -../src/type/calculator.f90:184:66: - - 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 - | ^ -Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/calculator.f90:141:41: - - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[8]’ was declared here -[255/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:243:16: - - 243 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:234:30: - - 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/pocketscan.f90:32:20: - - 32 | character*2 dummy - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:28:22: - - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -../src/pocketscan.f90:150:33: - - 150 | turncrd0=matmul(trfm,turncrd0) - | ^ -Warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/pocketscan.f90:22:21: - - 22 | subroutine pocketscan(n,at,xyz,nout) - | ^ -note: ‘__var_1_mmb’ declared here -[256/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[257/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[258/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 177 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[259/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 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: - - 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:122:22: - - 122 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:24: - - 123 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:120:47: - - 120 | character(len=:), allocatable :: filename - | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:121:20: - - 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] -[260/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:297:19: - - 297 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: - - 301 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: - - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: - - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:202:27: - - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: - - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/constr.f90:174:60: - - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 1 -Warning: Unused variable ‘dum1’ declared at (1) [-Wunused-variable] -../src/constr.f90:173:66: + 468 | real(wp) rcovij + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:464:28: - 173 | real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d - | 1 -Warning: Unused variable ‘vlen’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:42: + 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 + | 1 +Warning: Unused variable ‘rik’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:465:23: - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: + 465 | real(wp) rik_dist,rjk_dist + | 1 +Warning: Unused variable ‘rik_dist’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:464:35: - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:500:52: + 464 | real(wp) rij(3),rik(3),rjk(3),r7,r9 + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:465:32: - 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:15: + 465 | real(wp) rik_dist,rjk_dist + | 1 +Warning: Unused variable ‘rjk_dist’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:51: - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:19: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:462:20: - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:821:31: + 462 | real(wp) rthr3,s6 + | 1 +Warning: Unused variable ‘rthr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:18: - 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:26: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘s10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:35: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:29: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:55: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a2’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:23: + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:48: - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘valijkl’ declared at (1) [-Wunused-variable] -../src/constr.f90:575:42: + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:458:51: - 575 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:575:47: + 458 | real(wp) dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + | 1 +Warning: Unused variable ‘t8’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:30: - 575 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:580:52: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘term’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:459:52: - 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + 459 | real(wp) damp6,damp8,damp10,e6,e8,e10,e12,tmp1 | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:27: +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:460:57: - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:32: + 460 | real(wp) s10,gC6(3),term,step,dispr,displ,r235,tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:476:21: - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:27: + 476 | real(wp) vec(3),vec2(3) + | 1 +Warning: Unused variable ‘vec’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:476:29: - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:32: + 476 | real(wp) vec(3),vec2(3) + | 1 +Warning: Unused variable ‘vec2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:480:31: - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1198:80: + 480 | real(wp) dc6iji,dc6ijj,x1 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:42: - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:16: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:36: - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ij’ was declared here -../src/constr.f90:1198:80: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘y1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:45: - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:26: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:39: - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ik’ was declared here -../src/constr.f90:1198:80: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘z1’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:457:48: - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:21: + 457 | real(wp) R0,C6,alp,R42,disp,y1,z1,x2,y2,z2,rr,e6abc + | 1 +Warning: Unused variable ‘z2’ declared at (1) [-Wunused-variable] +../src/disp/dftd3.f:598:39: - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2jk’ was declared here -[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[261/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -8738,7 +8593,7 @@ 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[262/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 311 | subroutine writeInfo(self, unit, mol) @@ -8824,7 +8679,137 @@ 108 | subroutine newTBLiteCalculator(env, mol, calc, input) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[263/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[264/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:297:19: + + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: + + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: + + 298 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: + + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:202:27: + + 202 | real(wp) :: dum(10),edum + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: + + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 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: + + 108 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:122:22: + + 122 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:24: + + 123 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:120:47: + + 120 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:121:20: + + 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] +[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -8925,7 +8910,7 @@ 467 | integer n, iunit, i, nl, j, nn | ^ note: ‘nl’ was declared here -[265/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -8946,8 +8931,467 @@ 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[266/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[267/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 177 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: + + 107 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: + + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:47:19: + + 47 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:243:16: + + 243 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:234:30: + + 234 | subroutine ifaceaxis(numat,nat,coord,cma1,trfm1,cma2,trfm2) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/pocketscan.f90:32:20: + + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: + + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.offset’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +../src/pocketscan.f90:150:33: + + 150 | turncrd0=matmul(trfm,turncrd0) + | ^ +Warning: ‘__var_1_mmb.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/pocketscan.f90:22:21: + + 22 | subroutine pocketscan(n,at,xyz,nout) + | ^ +note: ‘__var_1_mmb’ declared here +[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 1567 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1568:19: + + 1568 | integer :: idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1570:19: + + 1570 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:40: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1535:19: + + 1535 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1538:16: + + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:46: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1538:18: + + 1538 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1536:19: + + 1536 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:24: + + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1537:30: + + 1537 | integer :: list(nat),nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1523:50: + + 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1426:20: + + 1426 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1408:51: + + 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1361:38: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1377:19: + + 1377 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1381:16: + + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:44: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1381:18: + + 1381 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1378:19: + + 1378 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1379:20: + + 1379 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1361:48: + + 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1314:41: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1330:19: + + 1330 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1334:16: + + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:47: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1334:18: + + 1334 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1331:19: + + 1331 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1332:20: + + 1332 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1314:51: + + 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1243:19: + + 1243 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1245:34: + + 1245 | integer, allocatable :: list(:) + | 1 +Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1229:48: + + 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1151:39: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1164:19: + + 1164 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:45: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:1165:19: + + 1165 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:1151:49: + + 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:963:29: + + 963 | real(wp) :: ddum,darray(3),min_z,max_z + | 1 +Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:949:44: + + 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:964:19: + + 964 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:860:19: + + 860 | logical :: ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:408:20: + + 408 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:293:19: + + 293 | real(wp) :: ddum + | 1 +Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:288:16: + + 288 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:291:20: + + 291 | integer :: nlist + | 1 +Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:272:47: + + 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/constrain_param.f90:125:19: + + 125 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:120:15: + + 120 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:122:16: + + 122 | integer :: ic + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:123:16: + + 123 | integer :: ie + | 1 +Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:116:38: + + 116 | character(len=:),allocatable :: key + | 1 +Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:118:42: + + 118 | character(len=:),allocatable :: newname + | 1 +Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] +../src/constrain_param.f90:117:38: + + 117 | character(len=:),allocatable :: val + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: + + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 271 | subroutine checkExe(env,name,prog) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:25: + + 255 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:75:42: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:115:25: + + 115 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/driver.f90:75:63: + + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:59:40: + + 59 | subroutine newDriverCalculator(self, env, ext) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:207:64: + + 207 | call rdtm(env,mol%n, .true., energy, gradient, xyz_cached) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: + + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -9223,7 +9667,269 @@ 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[268/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/main/json.F90:591:36: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:591:22: + + 591 | (ijson, mol, wfx, calc, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:17: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:72:28: + + 72 | (ijson, mol, wfx, xbas, sccres, freqres) + | 1 +Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] +../src/main/json.F90:140:35: + + 140 | subroutine write_json_ptb_footer(ijson) + | ^ +Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] +../src/main/json.F90:187:34: + + 187 | subroutine write_json_bondorder(ijson, mol, wfn) + | ^ +Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] +../src/main/json.F90:258:41: + + 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) + | ^ +Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] +[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: + + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: + + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: + + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: + + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: + + 826 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: + + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: + + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: + + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: + + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: + + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: + + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: + + 298 | real(wp) :: qmod,oth,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: + + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: + + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -9589,438 +10295,13 @@ 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[269/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/main/json.F90:591:36: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘sccres’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:591:22: - - 591 | (ijson, mol, wfx, calc, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘wfx’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:17: - - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:72:28: - - 72 | (ijson, mol, wfx, xbas, sccres, freqres) - | 1 -Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -../src/main/json.F90:140:35: - - 140 | subroutine write_json_ptb_footer(ijson) - | ^ -Warning: ‘write_json_ptb_footer’ defined but not used [-Wunused-function] -../src/main/json.F90:187:34: - - 187 | subroutine write_json_bondorder(ijson, mol, wfn) - | ^ -Warning: ‘write_json_bondorder’ defined but not used [-Wunused-function] -../src/main/json.F90:258:41: - - 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) - | ^ -Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[270/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 1567 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1568:19: - - 1568 | integer :: idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1570:19: - - 1570 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:40: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1535:19: - - 1535 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1538:16: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:46: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1538:18: - - 1538 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1536:19: - - 1536 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:24: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1537:30: - - 1537 | integer :: list(nat),nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1523:50: - - 1523 | subroutine set_freeze(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1426:20: - - 1426 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1408:51: - - 1408 | subroutine set_metadyn(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1361:38: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1377:19: - - 1377 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1381:16: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:44: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1381:18: - - 1381 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1378:19: - - 1378 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1379:20: - - 1379 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1361:48: - - 1361 | subroutine set_path(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1314:41: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1330:19: - - 1330 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1334:16: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:47: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1334:18: - - 1334 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1331:19: - - 1331 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1332:20: - - 1332 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1314:51: - - 1314 | subroutine set_reactor(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1243:19: - - 1243 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1245:34: +[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 1245 | integer, allocatable :: list(:) + 80 | integer, allocatable :: itbl(:) | 1 -Warning: Unused variable ‘list’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1229:48: - - 1229 | subroutine set_hess(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1151:39: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1164:19: - - 1164 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:45: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:1165:19: - - 1165 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:1151:49: - - 1151 | subroutine set_split(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:963:29: - - 963 | real(wp) :: ddum,darray(3),min_z,max_z - | 1 -Warning: Unused variable ‘darray’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:949:44: - - 949 | subroutine set_wall(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘idmap’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:964:19: - - 964 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:860:19: - - 860 | logical :: ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:408:20: - - 408 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:293:19: - - 293 | real(wp) :: ddum - | 1 -Warning: Unused variable ‘ddum’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:288:16: - - 288 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:291:20: - - 291 | integer :: nlist - | 1 -Warning: Unused variable ‘nlist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:272:47: - - 272 | subroutine set_fix(env,key,val,nat,at,idMap,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/constrain_param.f90:125:19: - - 125 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:120:15: - - 120 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:122:16: - - 122 | integer :: ic - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:123:16: - - 123 | integer :: ie - | 1 -Warning: Unused variable ‘ie’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:116:38: - - 116 | character(len=:),allocatable :: key - | 1 -Warning: Unused variable ‘key’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:118:42: - - 118 | character(len=:),allocatable :: newname - | 1 -Warning: Unused variable ‘newname’ declared at (1) [-Wunused-variable] -../src/constrain_param.f90:117:38: - - 117 | character(len=:),allocatable :: val - | 1 -Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[271/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 271 | subroutine checkExe(env,name,prog) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:36: - - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: - - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: - - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:115:25: - - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: - - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:59:40: - - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:207:64: - - 207 | call rdtm(env,mol%n, .true., energy, gradient, xyz_cached) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: - - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[272/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 177 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: - - 107 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: - - 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:47:19: - - 47 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[273/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:16: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:46: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: - - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/single.f90:48:24: - - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[274/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[275/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 286 | logical :: exist @@ -10036,18 +10317,7 @@ 41 | integer :: j,k,ich,cs,cf,ncheck | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[276/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[277/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 331 | real(wp) :: ddum @@ -10098,720 +10368,7 @@ 174 | logical :: ldum | 1 Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -[278/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[279/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[280/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[281/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:28: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:72: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: - - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: - - 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:871:31: - - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:859:46: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:869:26: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:869:22: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: - - 826 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: - - 740 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: - - 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) - | 1 -Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:665:57: - - 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:595:31: - - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:582:42: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:593:26: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:593:22: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:30: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: - - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) - | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:298:19: - - 298 | real(wp) :: qmod,oth,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: - - 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:62:28: - - 62 | integer :: cncount(0:18) - | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[282/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[283/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[284/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[285/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[286/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 -[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: - - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘etc’ declared at (1) [-Wunused-variable] -[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:45: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/hessian.F90:548:11: - - 548 | & env,mol,hbias) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:574:19: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:21: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:23: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/hessian.F90:82:24: - - 82 | type(TRestart) :: chk - | 1 -Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] -../src/hessian.F90:86:43: - - 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) - | 1 -Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:46: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:42: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:19: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] -../src/hessian.F90:73:20: - - 73 | real(wp) :: ebias - | 1 -Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] -../src/hessian.F90:72:18: - - 72 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/hessian.F90:120:17: - - 120 | integer :: err - | 1 -Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:15: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:33:28: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:118:16: - - 118 | logical :: ex,rd - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/hessian.F90:121:46: - - 121 | character(len=:),allocatable :: hname,fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:31: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:85:59: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:54: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] -../src/hessian.F90:119:17: - - 119 | integer :: ich ! file handle - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/hessian.F90:89:33: - - 89 | integer :: nread,kend,lowmode - | 1 -Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] -../src/hessian.F90:33:23: - - 33 | & egap,et,maxiter,etot,gr,sr,res) - | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/hessian.F90:95:20: - - 95 | !$ integer :: nproc - | 1 -Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] -../src/hessian.F90:89:20: - - 89 | integer :: nread,kend,lowmode - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/hessian.F90:88:59: - - 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj - | 1 -Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:21: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/hessian.F90:88:62: - - 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj - | 1 -Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] -../src/hessian.F90:83:33: - - 83 | type(scc_results) :: sccr,sccl - | 1 -Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] -../src/hessian.F90:87:31: - - 87 | real(wp) :: trpol(3),sl(3,3) - | 1 -Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] -../src/hessian.F90:86:19: - - 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) - | 1 -Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:37: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:34: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:116:26: - - 116 | type(TMolecule) :: tmol - | 1 -Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] -../src/hessian.F90:87:23: - - 87 | real(wp) :: trpol(3),sl(3,3) - | 1 -Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:26: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/hessian.F90:85:29: - - 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/hessian.F90:84:31: - - 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum - | 1 -Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -../src/hessian.F90:680:17: - - 680 | xyz2 = mol%xyz - | ^ -Warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/hessian.F90:677:37: - - 677 | real(wp), allocatable :: xyz2(:,:) - | ^ -note: ‘xyz2’ declared here -[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[287/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -11057,220 +10614,88 @@ 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) | ^ note: ‘intgeo.dim[0].lbound’ was declared here -[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] -[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘avmom’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:85:24: - - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn - | 1 -Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:88:82: - - 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset - | 1 -Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:47: - - 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf - | 1 -Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:87:62: +[288/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - 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: + 739 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:668:40: - 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: + 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: - 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: + 689 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:692:39: - 81 | integer, allocatable :: dum_at(:) + 692 | character(len=:),allocatable :: line | 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: +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:668:46: - 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: + 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: - 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: + 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: - 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: + 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: - 105 | logical :: linear - | 1 -Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:83:31: + 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: - 83 | integer :: i, j, k, nfreq, np - | 1 -Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:104:24: + 598 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:602:19: - 104 | character*4 pgroup - | 1 -Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] -../src/iff/iff_ini.f90:44:25: + 602 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:599:25: - 44 | & pr) + 599 | integer :: mode_sp_run = 1 | 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: +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:559:63: - 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: + 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: - 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: + 463 | integer :: i,j,err, err2 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:467:39: - 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + 467 | character(len=:),allocatable :: line | 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] -[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:317:20: - 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: + 317 | function get_mem(env,nThread) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:275:31: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + 275 | integer :: i, nel, mult, etc + | 1 +Warning: Unused variable ‘etc’ declared at (1) [-Wunused-variable] +[289/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -11771,6 +11196,617 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here +[290/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/hessian.F90:574:45: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/hessian.F90:548:11: + + 548 | & env,mol,hbias) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:574:19: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/hessian.F90:574:21: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/hessian.F90:574:23: + + 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hessian.F90:82:24: + + 82 | type(TRestart) :: chk + | 1 +Warning: Unused variable ‘chk’ declared at (1) [-Wunused-variable] +../src/hessian.F90:86:43: + + 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) + | 1 +Warning: Unused variable ‘dipole’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:46: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:42: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:19: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘dumj’ declared at (1) [-Wunused-variable] +../src/hessian.F90:73:20: + + 73 | real(wp) :: ebias + | 1 +Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] +../src/hessian.F90:72:18: + + 72 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/hessian.F90:120:17: + + 120 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:15: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:33:28: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:118:16: + + 118 | logical :: ex,rd + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/hessian.F90:121:46: + + 121 | character(len=:),allocatable :: hname,fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:31: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:85:59: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:54: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘hof’ declared at (1) [-Wunused-variable] +../src/hessian.F90:119:17: + + 119 | integer :: ich ! file handle + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/hessian.F90:89:33: + + 89 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:23: + + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:95:20: + + 95 | !$ integer :: nproc + | 1 +Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] +../src/hessian.F90:89:20: + + 89 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/hessian.F90:88:59: + + 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + | 1 +Warning: Unused variable ‘ri’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:21: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/hessian.F90:88:62: + + 88 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,info,lwork,a,b,ri,rj + | 1 +Warning: Unused variable ‘rj’ declared at (1) [-Wunused-variable] +../src/hessian.F90:83:33: + + 83 | type(scc_results) :: sccr,sccl + | 1 +Warning: Unused variable ‘sccl’ declared at (1) [-Wunused-variable] +../src/hessian.F90:87:31: + + 87 | real(wp) :: trpol(3),sl(3,3) + | 1 +Warning: Unused variable ‘sl’ declared at (1) [-Wunused-variable] +../src/hessian.F90:86:19: + + 86 | real(wp) :: sum1,sum2,trdip(3),dipole(3) + | 1 +Warning: Unused variable ‘sum1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:37: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:34: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:116:26: + + 116 | type(TMolecule) :: tmol + | 1 +Warning: Unused variable ‘tmol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:87:23: + + 87 | real(wp) :: trpol(3),sl(3,3) + | 1 +Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:26: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:29: + + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/hessian.F90:84:31: + + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.offset’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +../src/hessian.F90:680:17: + + 680 | xyz2 = mol%xyz + | ^ +Warning: ‘xyz2.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/hessian.F90:677:37: + + 677 | real(wp), allocatable :: xyz2(:,:) + | ^ +note: ‘xyz2’ declared here +[291/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[292/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[293/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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] +[294/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[295/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 ‘avmom’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:24: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘bb’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:88:82: + + 88 | real(wp) :: f,fall,fhyd,c6(94),qt1(1),qt2(1),r0,e1(4),c1(4),c6aad4,boxoffset + | 1 +Warning: Unused variable ‘boxoffset’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:47: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:62: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘c6ab2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:28: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘cc’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:50: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:81:39: + + 81 | integer, allocatable :: dum_at(:) + | 1 +Warning: Unused variable ‘dum_at’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:84:22: + + 84 | real(wp) :: edum, r(3), rr, rrr, r42, c6d4, tmp, thr, a1, a2, s8, ai, aj, p1, fc + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:29: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq1’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:86:42: + + 86 | real(wp) :: freq1(3*n1), freq2(3*n2), dum(n), dum1(n1), dum2(n2) + | 1 +Warning: Unused variable ‘freq2’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:51: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘g298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:87:73: + + 87 | real(wp) :: cn(n), alp0(n), c6ab1(n1, n1), c6ab2(n2, n2), gsolv_inf + | 1 +Warning: Unused variable ‘gsolv_inf’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:45: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘h298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:105:23: + + 105 | logical :: linear + | 1 +Warning: Unused variable ‘linear’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:83:31: + + 83 | integer :: i, j, k, nfreq, np + | 1 +Warning: Unused variable ‘nfreq’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:104:24: + + 104 | character*4 pgroup + | 1 +Warning: Unused variable ‘pgroup’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:44:25: + + 44 | & pr) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:51: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm1’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:42:57: + + 42 | & den1, den2, gab1, gab2, qcm1, qcm2,& + | 1 +Warning: Unused dummy argument ‘qcm2’ at (1) [-Wunused-dummy-argument] +../src/iff/iff_ini.f90:85:68: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘symn’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:58: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘ts298’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:39: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘wt’ declared at (1) [-Wunused-variable] +../src/iff/iff_ini.f90:85:62: + + 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn + | 1 +Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] [296/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -11972,63 +12008,7 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here -[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:28: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:161:34: - - 161 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:45: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:40: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:57: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:105:66: - - 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/iff/calculator.f90:70:35: - - 70 | integer, allocatable :: at(:) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:74:43: - - 74 | character(len=:), allocatable :: fnam - | 1 -Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:24: - - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] -../src/iff/calculator.f90:73:31: - - 73 | real(wp) :: molA_e,molB_e - | 1 -Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] -[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[297/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: 801 | H4 = H @@ -12484,6 +12464,62 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] +[298/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:28: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:161:34: + + 161 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘unit’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:45: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:40: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:57: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:105:66: + + 105 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/iff/calculator.f90:70:35: + + 70 | integer, allocatable :: at(:) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:74:43: + + 74 | character(len=:), allocatable :: fnam + | 1 +Warning: Unused variable ‘fnam’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:24: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘mola_e’ declared at (1) [-Wunused-variable] +../src/iff/calculator.f90:73:31: + + 73 | real(wp) :: molA_e,molB_e + | 1 +Warning: Unused variable ‘molb_e’ declared at (1) [-Wunused-variable] [299/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -14077,468 +14113,7 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) = [& - | 1 -Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] -../src/scf_module.F90:185:37: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:205:29: - - 205 | character(len=128) :: atmp,ftmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:167:34: - - 167 | real(wp),allocatable :: aw(:,:) - | 1 -Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:168:36: - - 168 | real(wp),allocatable :: c6ab(:,:) - | 1 -Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:122:24: - - 122 | type(TCosmo) :: cosmo - | 1 -Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:48: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:37: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:43: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:46: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:49: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:18: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:22: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:48: - - 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix - | 1 -Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:23: - - 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:48: - - 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:32: - - 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:192:20: - - 192 | real(wp) :: esave,eel - | 1 -Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:206:16: - - 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:191:43: - - 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:53: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:205:34: - - 205 | character(len=128) :: atmp,ftmp - | 1 -Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:206:34: - - 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail - | 1 -Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:190:23: - - 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:190:26: - - 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:75:48: - - 75 | & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) - | 1 -Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] -../src/scf_module.F90:191:39: - - 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:52: - - 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:19: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:31: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:39: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:44: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:183:43: - - 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix - | 1 -Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:57: - - 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:202:19: - - 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:202:22: - - 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:201:33: - - 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:206:50: - - 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail - | 1 -Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:48: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:203:19: - - 203 | integer :: is,js,gav - | 1 -Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:201:27: - - 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:56: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:193:39: - - 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe - | 1 -Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:26: - - 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:58: - - 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:201:41: - - 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:202:16: - - 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:45: - - 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:61: - - 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:64: - - 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:166:20: - - 166 | real(wp) :: molc6,molc8,molpol - | 1 -Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:166:26: - - 166 | real(wp) :: molc6,molc8,molpol - | 1 -Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:201:39: - - 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:28: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:186:34: - - 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff - | 1 -Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:202:25: - - 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:201:30: - - 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 - | 1 -Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:200:17: - - 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm - | 1 -Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:58: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:62: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:42: - - 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:27: - - 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:62: - - 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:59: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:42: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:27: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:169:34: - - 169 | real(wp),allocatable :: rvol(:) - | 1 -Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:128:35: - - 128 | real(wp),allocatable :: S12(:,:) - | 1 -Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:17: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:185:20: - - 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:193:22: - - 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe - | 1 -Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:193:25: - - 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe - | 1 -Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:63: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:55: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:61: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:191:17: - - 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:191:20: - - 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:190:17: - - 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:17: - - 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:187:20: - - 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 - | 1 -Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:21: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:24: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:140:36: - - 140 | real(wp),allocatable :: Xcao(:,:) - | 1 -Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:190:20: - - 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 - | 1 -Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:19: - - 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:184:39: - - 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:27: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:30: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:188:51: - - 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp - | 1 -Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:33: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:189:36: - - 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb - | 1 -Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable] -../src/scf_module.F90:936:0: - - 936 | pure elemental function early3d(i) result(bool) - | -Warning: ‘early3d’ defined but not used [-Wunused-function] -[308/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 +[307/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -16099,6 +15674,467 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) = [& + | 1 +Warning: Unused PRIVATE module variable ‘metal’ declared at (1) [-Wunused-value] +../src/scf_module.F90:185:37: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:205:29: + + 205 | character(len=128) :: atmp,ftmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:167:34: + + 167 | real(wp),allocatable :: aw(:,:) + | 1 +Warning: Unused variable ‘aw’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:168:36: + + 168 | real(wp),allocatable :: c6ab(:,:) + | 1 +Warning: Unused variable ‘c6ab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:122:24: + + 122 | type(TCosmo) :: cosmo + | 1 +Warning: Unused variable ‘cosmo’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:48: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘drfdxyz’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:37: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘dum2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:43: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:46: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:49: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:18: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘efa’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:22: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘efb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:48: + + 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix + | 1 +Warning: Unused variable ‘efix’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:23: + + 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘eh1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:48: + + 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘ehb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:32: + + 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘eold’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:192:20: + + 192 | real(wp) :: esave,eel + | 1 +Warning: Unused variable ‘esave’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:206:16: + + 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:191:43: + + 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘exc’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:53: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘ff’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:205:34: + + 205 | character(len=128) :: atmp,ftmp + | 1 +Warning: Unused variable ‘ftmp’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:206:34: + + 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail + | 1 +Warning: Unused variable ‘fulldiag’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:190:23: + + 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘gi’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:190:26: + + 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘gj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:75:48: + + 75 | & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) + | 1 +Warning: Unused dummy argument ‘grd’ at (1) [-Wunused-dummy-argument] +../src/scf_module.F90:191:39: + + 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘gtmp’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:52: + + 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘h0s’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:19: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘h0sr’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:31: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘hav’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:39: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘hdii’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:44: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘hdjj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:183:43: + + 183 | real(wp) :: dipol(3),dip,gsolv,eat,hlgap,efix + | 1 +Warning: Unused variable ‘hlgap’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:57: + + 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘hmat’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:202:19: + + 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘i1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:202:22: + + 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘i2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:201:33: + + 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:206:50: + + 206 | logical :: ex,minpr,pr,fulldiag,lastdiag,iniqsh,fail + | 1 +Warning: Unused variable ‘iniqsh’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:48: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘jmpol’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:203:19: + + 203 | integer :: is,js,gav + | 1 +Warning: Unused variable ‘js’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:201:27: + + 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘jshell’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:56: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘kdampxb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:193:39: + + 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe + | 1 +Warning: Unused variable ‘kexpe’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:26: + + 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:58: + + 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘kkk’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:201:41: + + 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:202:16: + + 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:45: + + 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:61: + + 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:64: + + 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:166:20: + + 166 | real(wp) :: molc6,molc8,molpol + | 1 +Warning: Unused variable ‘molc6’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:166:26: + + 166 | real(wp) :: molc6,molc8,molpol + | 1 +Warning: Unused variable ‘molc8’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:201:39: + + 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘ndimv’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:28: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘nfoda’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:186:34: + + 186 | real(wp) :: efa,efb,nfoda,nfodb,hdii,hdjj,qconv,ff + | 1 +Warning: Unused variable ‘nfodb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:202:25: + + 202 | integer :: ll,i1,i2,nn,ati,nxb,lin,startpdiag + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:201:30: + + 201 | integer :: ishell,jshell,np,ia,ndimv,l,nmat,nmat2 + | 1 +Warning: Unused variable ‘np’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:200:17: + + 200 | integer :: npr,ii,jj,kk,i,j,k,m,iat,jat,mi,jter,atj,kkk,mj,mm + | 1 +Warning: Unused variable ‘npr’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:58: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘r0i’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:62: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘r0j’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:42: + + 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:27: + + 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:62: + + 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:59: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘rav’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:42: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘repab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:27: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:169:34: + + 169 | real(wp),allocatable :: rvol(:) + | 1 +Warning: Unused variable ‘rvol’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:128:35: + + 128 | real(wp),allocatable :: S12(:,:) + | 1 +Warning: Unused variable ‘s12’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:17: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:185:20: + + 185 | real(wp) :: t0,t1,sum,rr,hav,alpha,ep,dx,dy,dz,dum1,r0i,r0j + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:193:22: + + 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe + | 1 +Warning: Unused variable ‘t6’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:193:25: + + 193 | real(wp) :: eaes,t6,t7,pi,epol,kexpe + | 1 +Warning: Unused variable ‘t7’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:63: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘tab’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:55: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘tex’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:61: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘vvxb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:191:17: + + 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:191:20: + + 191 | real(wp) :: w0,w1,damp,damp0,gtmp(3),exc + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:190:17: + + 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:17: + + 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘x1’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:187:20: + + 187 | real(wp) :: x1,x2,ed,intcut,neglect,ga,gb,ehb,h0s,hmat,rab2 + | 1 +Warning: Unused variable ‘x2’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:21: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘xa’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:24: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘xb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:140:36: + + 140 | real(wp),allocatable :: Xcao(:,:) + | 1 +Warning: Unused variable ‘xcao’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:190:20: + + 190 | real(wp) :: w2,xj,gi,gj,eatoms,neglect2 + | 1 +Warning: Unused variable ‘xj’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:19: + + 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:184:39: + + 184 | real(wp) :: xsum,eh1,rab,eold,dum,xx,r2 + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:27: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘ya’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:30: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘yb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:188:51: + + 188 | real(wp) :: h0sr,scfconv,rmsq,dum2,drfdxyz(3),yy,tex,rav,tab,ljexp + | 1 +Warning: Unused variable ‘yy’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:33: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘za’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:189:36: + + 189 | real(wp) :: ees,xa,xb,ya,yb,za,zb,repab,jmpol,kdampxb,vvxb,exb + | 1 +Warning: Unused variable ‘zb’ declared at (1) [-Wunused-variable] +../src/scf_module.F90:936:0: + + 936 | pure elemental function early3d(i) result(bool) + | +Warning: ‘early3d’ defined but not used [-Wunused-function] [309/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -17907,7 +17943,8 @@ note: ‘chrg_model’ was declared here [320/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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) @@ -17953,7 +17990,6 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -18125,28 +18161,7 @@ 62 | integer :: idum | 1 Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[330/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 -../src/gfnff/struc_converter.f90:159:17: - - 159 | set%md_hmass = hmass_in - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/gfnff/struc_converter.f90:26:38: - - 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/gfnff/struc_converter.f90:67:54: - - 67 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/gfnff/struc_converter.f90:59:52: - - 59 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[331/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_screening.f90.o -c ../src/screening.f90 +[330/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_screening.f90.o -c ../src/screening.f90 ../src/screening.f90:222:2: 222 | 99 write(*,*) @@ -18257,6 +18272,27 @@ 66 | real(wp) :: xx(10),r,rmsd,acc,T,beta,A,dum | 1 Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +[331/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_gfnff_struc_converter.f90.o -c ../src/gfnff/struc_converter.f90 +../src/gfnff/struc_converter.f90:159:17: + + 159 | set%md_hmass = hmass_in + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/gfnff/struc_converter.f90:26:38: + + 26 | & env,restart,mol,chk,egap,et,maxiter,maxcycle,& + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/gfnff/struc_converter.f90:67:54: + + 67 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/gfnff/struc_converter.f90:59:52: + + 59 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] [332/347] gfortran -Ilibxtb.so.6.7.0.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.0.p -o libxtb.so.6.7.0.p/src_modef.f90.o -c ../src/modef.f90 ../src/modef.f90:98:7: @@ -19039,12 +19075,18 @@ | ^ note: ‘xyz_pocket.dim[2].stride’ was declared here [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 libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o 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 libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o 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 -[336/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 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 libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o 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 libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o 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/x86_64-linux-gnu/13 -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/13/../../.. -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 -fcf-protection -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group +[336/347] gfortran -o libxtb.so.6.7.0 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 libxtb.so.6.7.0.p/src_basic_geo.f90.o libxtb.so.6.7.0.p/src_bfgs.f90.o libxtb.so.6.7.0.p/src_bias_path.f90.o libxtb.so.6.7.0.p/src_blowsy.f90.o libxtb.so.6.7.0.p/src_broyden.f90.o libxtb.so.6.7.0.p/src_charge_model.f90.o libxtb.so.6.7.0.p/src_coffee.f90.o libxtb.so.6.7.0.p/src_constrain_param.f90.o libxtb.so.6.7.0.p/src_constrain_pot.f90.o libxtb.so.6.7.0.p/src_constr.f90.o libxtb.so.6.7.0.p/src_cqpath.f90.o libxtb.so.6.7.0.p/src_cube.f90.o libxtb.so.6.7.0.p/src_david2.f90.o libxtb.so.6.7.0.p/src_david.f.o libxtb.so.6.7.0.p/src_define.f90.o libxtb.so.6.7.0.p/src_detrotra.f90.o libxtb.so.6.7.0.p/src_dipole.f90.o libxtb.so.6.7.0.p/src_dipro.F90.o libxtb.so.6.7.0.p/src_drsp.f.o libxtb.so.6.7.0.p/src_dtrafo.f90.o libxtb.so.6.7.0.p/src_dynamic.f90.o libxtb.so.6.7.0.p/src_eeq_model.f90.o libxtb.so.6.7.0.p/src_elem.f90.o libxtb.so.6.7.0.p/src_embedding.f90.o libxtb.so.6.7.0.p/src_enso_printout.f90.o libxtb.so.6.7.0.p/src_eqrot.f90.o libxtb.so.6.7.0.p/src_esp.f.o 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 libxtb.so.6.7.0.p/src_lin_mod.f90.o libxtb.so.6.7.0.p/src_local.f90.o libxtb.so.6.7.0.p/src_locmode.f90.o libxtb.so.6.7.0.p/src_lopt.f90.o libxtb.so.6.7.0.p/src_ls_rmsd.f90.o libxtb.so.6.7.0.p/src_makel.f90.o libxtb.so.6.7.0.p/src_matinv.f90.o libxtb.so.6.7.0.p/src_mdoptim.f90.o libxtb.so.6.7.0.p/src_metadynamic.f90.o libxtb.so.6.7.0.p/src_modef.f90.o libxtb.so.6.7.0.p/src_model_hessian.f90.o libxtb.so.6.7.0.p/src_neighbor.f90.o libxtb.so.6.7.0.p/src_onetri.f90.o libxtb.so.6.7.0.p/src_oniom.f90.o libxtb.so.6.7.0.p/src_optimizer.f90.o libxtb.so.6.7.0.p/src_pbc.f90.o libxtb.so.6.7.0.p/src_pbc_tools.f90.o libxtb.so.6.7.0.p/src_peeq_module.f90.o libxtb.so.6.7.0.p/src_pocketscan.f90.o libxtb.so.6.7.0.p/src_pqn.f90.o libxtb.so.6.7.0.p/src_printmold.f90.o 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/x86_64-linux-gnu/13 -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/13/../../.. -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 -fcf-protection -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-linux-gnu/libmctc-lib.so -lgfortran -lm -Wl,--end-group +[337/347] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.0.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jxtb.p -o xtb.p/src_prog_submodules.f90.o -c ../src/prog/submodules.f90 [338/347] cc -o test/api/xtb_c_test test/api/xtb_c_test.p/c_api_example.c.o -L/usr/lib/gcc/x86_64-linux-gnu/13 -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/13/../../../../lib -L/usr/lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/13/../../.. -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 -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wl,-rpath,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,-rpath-link,/usr/lib/x86_64-linux-gnu/openblas-pthread -Wl,--start-group libxtb.a /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so -fopenmp -pthread /usr/lib/x86_64-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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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 @@ -19055,12 +19097,6 @@ 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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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/x86_64-linux-gnu -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.0=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -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: @@ -19344,7 +19380,7 @@ cd obj-x86_64-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-x86_64-linux-gnu' ninja: no work to do. -1/1 C API OK 1.70s +1/1 C API OK 0.44s Ok: 1 Expected Fail: 0 @@ -19408,12 +19444,14 @@ 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/2738685/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2738685/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/3540968 and its subdirectories -I: Current time: Wed Jun 11 06:10:52 -12 2025 -I: pbuilder-time-stamp: 1749665452 +I: removing directory /srv/workspace/pbuilder/2738685 and its subdirectories +I: Current time: Fri May 10 01:50:05 +14 2024 +I: pbuilder-time-stamp: 1715255405