Diff of the two buildlogs: -- --- b1/build.log 2025-07-17 21:11:58.576075091 +0000 +++ b2/build.log 2025-07-17 21:14:23.316254805 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Aug 19 15:31:17 -12 2026 -I: pbuilder-time-stamp: 1787196677 +I: Current time: Fri Jul 18 11:12:00 +14 2025 +I: pbuilder-time-stamp: 1752786720 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -27,52 +27,84 @@ dpkg-source: info: applying drop_multicharge_dftd4_deps.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/765207/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/755712/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-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 Jul 17 21:12 /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/755712/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/755712/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' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' + 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='d0ea4d252ff44905b2e3cd82a9e5ec89' - 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='765207' - PS1='# ' - PS2='> ' + INVOCATION_ID=1e9016be309b48109cb023cf32f852c3 + 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=755712 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.lTrDeuMn/pbuilderrc_I9Zb --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.lTrDeuMn/b1 --logfile b1/build.log xtb_6.7.1-2.dsc' - SUDO_GID='111' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.lTrDeuMn/pbuilderrc_de6q --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.lTrDeuMn/b2 --logfile b2/build.log xtb_6.7.1-2.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos15-amd64 6.12.32+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.32-1~bpo12+1 (2025-06-21) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.140-1 (2025-05-22) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/765207/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/755712/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -209,7 +241,7 @@ Get: 81 http://deb.debian.org/debian trixie/main amd64 meson all 1.7.0-1 [639 kB] Get: 82 http://deb.debian.org/debian trixie/main amd64 pkgconf-bin amd64 1.8.1-4 [30.2 kB] Get: 83 http://deb.debian.org/debian trixie/main amd64 pkgconf amd64 1.8.1-4 [26.2 kB] -Fetched 48.5 MB in 6s (8551 kB/s) +Fetched 48.5 MB in 7s (6746 kB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-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 ... 19850 files and directories currently installed.) @@ -488,8 +520,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Thu Aug 20 03:33:37 UTC 2026. -Universal Time is now: Thu Aug 20 03:33:37 UTC 2026. +Local time is now: Thu Jul 17 21:12:53 UTC 2025. +Universal Time is now: Thu Jul 17 21:12:53 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20240727.1) ... @@ -579,7 +611,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/xtb-6.7.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../xtb_6.7.1-2_source.changes +I: user script /srv/workspace/pbuilder/755712/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/755712/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/xtb-6.7.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../xtb_6.7.1-2_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.7.1-2 dpkg-buildpackage: info: source distribution unstable @@ -668,32 +704,17 @@ Found ninja-1.12.1 at /usr/bin/ninja dh_auto_build -O--buildsystem=meson - cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 ninja -j42 -v -[1/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/src_mctc_signal.c.o -MF libxtb.so.6.7.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.7.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c -[2/348] /usr/bin/meson --internal depscan xtb.p/depscan.dd xtb.p/xtb.dat + cd obj-x86_64-linux-gnu && LC_ALL=C.UTF-8 ninja -j40 -v +[1/348] /usr/bin/meson --internal depscan xtb.p/depscan.dd xtb.p/xtb.dat +[2/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/src_mctc_signal.c.o -MF libxtb.so.6.7.1.p/src_mctc_signal.c.o.d -o libxtb.so.6.7.1.p/src_mctc_signal.c.o -c ../src/mctc/signal.c [3/348] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.7.1.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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 [4/348] /usr/bin/meson --internal depscan libxtb.so.6.7.1.p/depscan.dd libxtb.so.6.7.1.p/xtb.dat -[5/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 -[6/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[5/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[6/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 [7/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 -[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 -[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 -[12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 -[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 -[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 -[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 -[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 -[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 -[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 -[24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 -[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_elem.f90.o -c ../src/elem.f90 +[8/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[9/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 +[10/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_elem.f90.o -c ../src/elem.f90 ../src/elem.f90:48:8: 48 | do j=1,l @@ -704,7 +725,7 @@ 45 | if(key1(i:i).ne.' ') L=i | ^ note: ‘l’ was declared here -[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_expire.f90.o -c ../src/expire.f90 +[11/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_expire.f90.o -c ../src/expire.f90 ../src/expire.f90:27:20: 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) @@ -720,7 +741,15 @@ 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ifind.f90.o -c ../src/ifind.f90 +[12/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[13/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_version.f90.o -c ../src/dipro/version.f90 +[14/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 +[15/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 +[16/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o -c ../src/ptb/ncoord.F90 +[17/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o -c ../src/ptb/integral_types.F90 +[18/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_property.F90.o -c ../src/ptb/property.F90 +[19/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[20/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ifind.f90.o -c ../src/ifind.f90 ../src/ifind.f90:33:18: 33 | end function ifind @@ -731,28 +760,57 @@ 22 | integer i,mem | ^ note: ‘mem’ was declared here -[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: +[21/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin.f90.o -c ../src/lin.f90 +[22/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[23/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 +[24/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_features.F90.o -c ../src/features.F90 +[25/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o -c ../src/dipro/bondorder.F90 +[26/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[27/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[28/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_matinv.f90.o -c ../src/matinv.f90 +../src/matinv.f90:47:21: - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: + 47 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:55:21: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 + 55 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:63:32: + + 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:73:32: + + 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:77:15: + + 77 | a(k,k) = 1.0/biga + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:90:21: + + 90 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/matinv.f90:98:21: + + 98 | a(i,j) = temp + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[29/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[30/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o -c ../src/dipro/fragment.f90 ../src/dipro/fragment.f90:38:19: 38 | real(wp) :: xsum | 1 Warning: Unused variable ‘xsum’ declared at (1) [-Wunused-variable] -[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +[31/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f ../src/gfnff/math.f:61:14: 61 | , rab,rbc,thab,thbc,valijk, @@ -783,10 +841,46 @@ 113 | , vecnorm,nan,nbn,rcn,snanb,deter,pi | 1 Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 -[36/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 -[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_output.f90.o -c ../src/dipro/output.f90 -[38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +[32/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o -c ../src/ptb/coulomb.F90 +[33/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o -c ../src/dipro/xtb.F90 +[34/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[35/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o -c ../src/ptb/vdzp.F90 +[36/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[37/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[38/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pqn.f90.o -c ../src/pqn.f90 +../src/pqn.f90:60:18: + + 60 | end function ncore + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/pqn.f90:37:37: + + 37 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[41/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 +../src/type/topology.f90:122:31: + + 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] +[42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 +[45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 +../src/mctc/mctc_filetools.f90:140:38: + + 140 | character(len=:),allocatable :: tmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[46/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 ../src/rmrottr.f90:97:25: 97 | integer :: i,j @@ -822,11 +916,9 @@ 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) | 1 Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[39/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[40/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 -[41/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 -[42/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 -[43/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 +[49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:32:24: 32 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -852,196 +944,16 @@ 188 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[44/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[45/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[46/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 -[47/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o -c ../src/mctc/mctc_filetools.f90 -../src/mctc/mctc_filetools.f90:140:38: - - 140 | character(len=:),allocatable :: tmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[48/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[49/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 -[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 -[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline3.f90.o -c ../src/spline3.f90 -../src/spline3.f90:151:27: - - 151 | integer ( kind = 4 ) info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_matinv.f90.o -c ../src/matinv.f90 -../src/matinv.f90:47:21: - - 47 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:55:21: - - 55 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:63:32: - - 63 | if ( i.ne.k ) a(k,i) = a(k,i)/(-biga) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:73:32: - - 73 | if ( j.ne.k ) a(j,k) = a(j,k)/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:77:15: - - 77 | a(k,k) = 1.0/biga - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:90:21: - - 90 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/matinv.f90:98:21: - - 98 | a(i,j) = temp - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[61/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 -../src/type/topology.f90:122:31: - - 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] -[62/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[63/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[64/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 -[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +[50/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[51/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[52/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 +[53/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength | 1 Warning: Unused variable ‘order’ declared at (1) [-Wunused-variable] -[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[67/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 -[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 -[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 -../src/mctc/mctc_timings.f90:138:28: - - 138 | character(len=8) :: date - | 1 -Warning: Unused variable ‘date’ declared at (1) [-Wunused-variable] -../src/mctc/mctc_timings.f90:139:28: - - 139 | character(len=10) :: time - | 1 -Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] -../src/mctc/mctc_timings.f90:141:34: - - 141 | character(len=31) :: timestring - | 1 -Warning: Unused variable ‘timestring’ declared at (1) [-Wunused-variable] -../src/mctc/mctc_timings.f90:142:30: - - 142 | integer(int64) :: values(8) - | 1 -Warning: Unused variable ‘values’ declared at (1) [-Wunused-variable] -../src/mctc/mctc_timings.f90:140:28: - - 140 | character(len=5) :: zone - | 1 -Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 -../src/anharmlib.f90:34:27: - - 34 | integer i,j,k,kk,mem,it1,it2,icall - | 1 -Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] -../src/anharmlib.f90:82:45: - - 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) - | ^ -Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] -../src/anharmlib.f90:34:23: - - 34 | integer i,j,k,kk,mem,it1,it2,icall - | ^ -note: ‘mem’ was declared here -[72/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 -[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 -[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: - - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:69:22: - - 69 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 -../src/shiftlp.f90:19:23: - - 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/shiftlp.f90:64:11: - - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -../src/shiftlp.f90:65:11: - - 65 | ey=ysave - | ^ -Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:55: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘ysave’ was declared here -../src/shiftlp.f90:66:11: - - 66 | ez=zsave - | ^ -Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:61: - - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘zsave’ was declared here -[82/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 -../src/solv/cm5.f90:34:25: - - 34 | real(wp) :: dist,bkk,bkkd,bkkda - | 1 -Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] -[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 +[54/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lindh.f90.o -c ../src/lindh.f90 ../src/lindh.f90:21:12: 21 | integer k, l @@ -1092,83 +1004,85 @@ 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& | 1 Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:175:23: - - 175 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] -../src/type/timer.f90:70:23: - - 70 | real(wp) :: time_cpu - | 1 -Warning: Unused variable ‘time_cpu’ declared at (1) [-Wunused-variable] -../src/type/timer.f90:71:24: +[55/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o -c ../src/ptb/integrals.F90 +[56/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o -c ../src/ptb/paulixc.F90 +[57/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[58/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 +[59/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_guess.F90.o -c ../src/ptb/guess.F90 +[60/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 +[61/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[62/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[63/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[64/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 +[65/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 +../src/anharmlib.f90:34:27: - 71 | real(wp) :: time_wall - | 1 -Warning: Unused variable ‘time_wall’ declared at (1) [-Wunused-variable] -[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: + 34 | integer i,j,k,kk,mem,it1,it2,icall + | 1 +Warning: Unused variable ‘it1’ declared at (1) [-Wunused-variable] +../src/anharmlib.f90:82:45: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 -../src/basic_geo.f90:380:27: + 82 | ityp(k)=2+int(sign(1.0d0,yy2(list(k)))) + | ^ +Warning: ‘mem’ may be used uninitialized [-Wmaybe-uninitialized] +../src/anharmlib.f90:34:23: - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:380:32: + 34 | integer i,j,k,kk,mem,it1,it2,icall + | ^ +note: ‘mem’ was declared here +[66/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +../src/ls_rmsd.f90:57:35: - 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:18: + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:259:22: + 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: - 259 | real(wp) rab,rbc,thab,thbc,valijk - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:260:34: + 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: - 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:41: + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[67/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[68/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[69/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +../src/mctc/mctc_timings.f90:138:28: - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:102:46: + 138 | character(len=8) :: date + | 1 +Warning: Unused variable ‘date’ declared at (1) [-Wunused-variable] +../src/mctc/mctc_timings.f90:139:28: - 102 | real(wp) sinphi,cosphi,onenner,thab,thbc - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/basic_geo.f90:107:51: + 139 | character(len=10) :: time + | 1 +Warning: Unused variable ‘time’ declared at (1) [-Wunused-variable] +../src/mctc/mctc_timings.f90:141:34: - 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fragment.f90.o -c ../src/fragment.f90 -../src/fragment.f90:75:39: + 141 | character(len=31) :: timestring + | 1 +Warning: Unused variable ‘timestring’ declared at (1) [-Wunused-variable] +../src/mctc/mctc_timings.f90:142:30: - 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: + 142 | integer(int64) :: values(8) + | 1 +Warning: Unused variable ‘values’ declared at (1) [-Wunused-variable] +../src/mctc/mctc_timings.f90:140:28: - 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] -[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 -[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 + 140 | character(len=5) :: zone + | 1 +Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] +[70/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o -c ../src/solv/ddvolume.f90 +[71/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[72/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_param.f90.o -c ../src/type/param.f90 +[73/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1229,89 +1143,18 @@ 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] -[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_surfac.f.o -c ../src/surfac.f -../src/surfac.f:30:51: - - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] -../src/surfac.f:30:62: - - 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 -[93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 -[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f -../src/drsp.f:185:72: - - 185 | 10 E(I-1) = E(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:214:72: - - 214 | 50 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) -../src/drsp.f:336:72: - - 336 | 10 E2(I-1) = E2(I) - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) -../src/drsp.f:368:72: - - 368 | 60 D(I) = D(I) - H - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/drsp.f:611:72: - - 611 | DO 80 K = 1, J - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) -../src/drsp.f:418:31: - - 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:40: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:44: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:502:27: - - 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) - | 1 -Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] -../src/drsp.f:60:18: - - 60 | real(wp) esp,eta - | 1 -Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] -../src/drsp.f:350:16: +[74/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fragment.f90.o -c ../src/fragment.f90 +../src/fragment.f90:75:39: - 350 | IF (E2(M) .LE. C) GO TO 40 - | ^ -Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] -../src/drsp.f:347:10: + 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: - 347 | C = B * B - | ^ -note: ‘c’ was declared here -[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 -[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 -[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 + 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] +[75/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_neighbor.f90.o -c ../src/neighbor.f90 ../src/neighbor.f90:178:45: 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 @@ -1392,22 +1235,45 @@ 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 | 1 Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 -[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 -../src/mctc/mctc_strings.f90:282:13: - - 282 | if(abs(rnum)>huge(inum)) then - | 1 -Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] -../src/mctc/mctc_strings.f90:263:5: +[76/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 +[77/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 +[78/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[79/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[80/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +../src/solv/cm5.f90:34:25: - 263 | rnum=rnumd - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 + 34 | real(wp) :: dist,bkk,bkkd,bkkda + | 1 +Warning: Unused variable ‘bkkd’ declared at (1) [-Wunused-variable] +[81/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_foden.f90.o -c ../src/foden.f90 +[82/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: +../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] + 554 | if( cycle >= MaxOptCycles ) + | ^~ +../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ + 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; + | ^~~~~~ +../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: +../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] + 1055 | else if( axis->direction[1] <= 0 ) + | ^ +../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] + 1052 | if( axis->direction[0] <= 0 ) + | ^ +../symmetry/symmetry_i.c: In function ‘find_improper_axes’: +../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] + 1409 | //#pragma omp parallel for private(i,j,k, axis) \ + | ^ +../symmetry/symmetry_i.c: In function ‘identify_point_group’: +../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] + 1691 | int j ; + | ^ +[83/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 +[84/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[85/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 +[86/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[87/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: 521 | integer :: i,j,k,sr,so,x,nn @@ -1513,37 +1379,300 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +[88/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +../src/shiftlp.f90:19:23: + + 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/shiftlp.f90:64:11: + + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +../src/shiftlp.f90:65:11: + + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:66:11: + + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: + + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +[89/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:69:22: + + 69 | integer :: i, j, ii + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +[90/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: + + 74 | integer i,e,ty + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[91/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline2.f90.o -c ../src/spline2.f90 +[92/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc.f90.o -c ../src/pbc.f90 +[93/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readl.f90.o -c ../src/readl.f90 +../src/readl.f90:121:5: + + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] +[94/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_options.f90.o -c ../src/type/options.f90 +[95/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:175:23: + + 175 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +../src/type/timer.f90:70:23: + + 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] +[96/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_basic_geo.f90.o -c ../src/basic_geo.f90 +../src/basic_geo.f90:380:27: + + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:380:32: + + 380 | real(wp) vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:18: + + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:259:22: + + 259 | real(wp) rab,rbc,thab,thbc,valijk + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:260:34: + + 260 | real(wp) vecnorm,nan,nbn,rcn,snanb,deter,test + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:41: + + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:102:46: + + 102 | real(wp) sinphi,cosphi,onenner,thab,thbc + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/basic_geo.f90:107:51: + + 107 | real(wp) xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +[97/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_drsp.f.o -c ../src/drsp.f +../src/drsp.f:185:72: + + 185 | 10 E(I-1) = E(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:214:72: + + 214 | 50 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 50 at (1) +../src/drsp.f:336:72: + + 336 | 10 E2(I-1) = E2(I) + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 10 at (1) +../src/drsp.f:368:72: + + 368 | 60 D(I) = D(I) - H + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/drsp.f:611:72: + + 611 | DO 80 K = 1, J + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 80 at (1) +../src/drsp.f:418:31: + + 418 | SUBROUTINE TRBAK3(NM,N,NV,A,M,Z) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:40: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eps’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:44: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘eta’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:502:27: + + 502 | SUBROUTINE TRED3(N,NV,A,D,E,E2,EPS,ETA) + | 1 +Warning: Unused dummy argument ‘nv’ at (1) [-Wunused-dummy-argument] +../src/drsp.f:60:18: + + 60 | real(wp) esp,eta + | 1 +Warning: Unused variable ‘esp’ declared at (1) [-Wunused-variable] +../src/drsp.f:350:16: + + 350 | IF (E2(M) .LE. C) GO TO 40 + | ^ +Warning: ‘c’ may be used uninitialized [-Wmaybe-uninitialized] +../src/drsp.f:347:10: + + 347 | C = B * B + | ^ +note: ‘c’ was declared here +[98/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +../src/mctc/mctc_strings.f90:282:13: + + 282 | if(abs(rnum)>huge(inum)) then + | 1 +Warning: Change of value in conversion from ‘INTEGER(8)’ to ‘REAL(8)’ at (1) [-Wconversion] +../src/mctc/mctc_strings.f90:263:5: + + 263 | rnum=rnumd + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +[99/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 +[100/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_surfac.f.o -c ../src/surfac.f +../src/surfac.f:30:51: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘point’ declared at (1) [-Wunused-variable] +../src/surfac.f:30:62: + + 30 | real(wp) :: point(3),rx,ry,rz,r,r2,rsas + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +[101/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 +[102/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[103/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: + + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: + + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[104/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_slater.f90.o -c ../src/slater.f90 +[105/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 +[106/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[107/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[108/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[109/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_timing.f90.o -c ../src/timing.f90 +[110/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 +../src/wrmo.f90:18:34: + + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: + + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + | 1 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 ../src/gfnff/topology.f90:155:0: 155 | function any(self) result(tf) Warning: ‘any’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -[111/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 -../src/gfn_prparam.f90:18:38: - - 18 | subroutine gfn1_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:84:38: - - 84 | subroutine gfn2_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -../src/gfn_prparam.f90:142:38: +[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: - 142 | subroutine gfn0_prparam(iunit,n,at,par) - | 1 -Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] -[112/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[113/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 +[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o -c ../src/param/vdwradcosmo.f90 +[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 ../src/zmatpr.f90:29:17: 29 | logical :: ex | 1 Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[114/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[115/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[116/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 +[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 +../src/solv/sasa.f90:156:21: + + 156 | real(wp) :: uj,uj3,ah3uj2 + | 1 +Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:22: + + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/sasa.f90:76:40: + + 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno + | 1 +Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] +[120/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: + + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:49:43: + + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +../src/printmold.f90:158:13: + + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘jcount’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:43: + + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 ../src/pbc_tools.f90:407:15: 407 | integer :: i,j,k @@ -1559,7 +1688,8 @@ 407 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[117/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_thermo.f90.o -c ../src/thermo.f90 +[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_thermo.f90.o -c ../src/thermo.f90 ../src/thermo.f90:254:72: 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & @@ -1605,7 +1735,7 @@ 35 | integer,allocatable :: ictdum(:,:) | 1 Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[118/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -1676,81 +1806,46 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[119/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[120/348] cc -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c -../symmetry/symmetry_i.c: In function ‘optimize_transformation_params’: -../symmetry/symmetry_i.c:554:5: warning: this ‘if’ clause does not guard... [-Wmisleading-indentation] - 554 | if( cycle >= MaxOptCycles ) - | ^~ -../symmetry/symmetry_i.c:556:9: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the ‘if’ - 556 | printf( " optimization completed after %d cycles with f = %g\n", cycle, f ) ; - | ^~~~~~ -../symmetry/symmetry_i.c: In function ‘init_axis_parameters’: -../symmetry/symmetry_i.c:1055:12: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] - 1055 | else if( axis->direction[1] <= 0 ) - | ^ -../symmetry/symmetry_i.c:1052:3: warning: suggest explicit braces to avoid ambiguous ‘else’ [-Wdangling-else] - 1052 | if( axis->direction[0] <= 0 ) - | ^ -../symmetry/symmetry_i.c: In function ‘find_improper_axes’: -../symmetry/symmetry_i.c:1409:1: warning: multi-line comment [-Wcomment] - 1409 | //#pragma omp parallel for private(i,j,k, axis) \ - | ^ -../symmetry/symmetry_i.c: In function ‘identify_point_group’: -../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] - 1691 | int j ; - | ^ -[121/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 -../src/wrmo.f90:18:34: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/wrmo.f90:18:40: - - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[122/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 -[123/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_sasa.f90.o -c ../src/solv/sasa.f90 -../src/solv/sasa.f90:156:21: +[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 +../src/intpack.f90:1436:29: - 156 | real(wp) :: uj,uj3,ah3uj2 - | 1 -Warning: Unused variable ‘uj3’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:22: + 1436 | integer u,v,w,uvwt,rstt,uvwth + | 1 +Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] +../src/intpack.f90:1005:34: - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/solv/sasa.f90:76:40: + 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: - 76 | integer :: iat, jat, ip, jj, nnj, nnk, nni, nno - | 1 -Warning: Unused variable ‘nnk’ declared at (1) [-Wunused-variable] -[124/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 -../src/ls_rmsd.f90:57:35: + 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: - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: + 38 | real(wp) :: e(3),d(3),olap3,efact,val + | 1 +Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] +[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_restart.F90.o -c ../src/type/restart.F90 +[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: - 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: + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: - 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: + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[125/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 -[126/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 + 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] +[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 ../src/fixparam.f90:86:23: 86 | integer :: i,ii,j,k,l,m,mm @@ -1766,7 +1861,91 @@ 86 | integer :: i,ii,j,k,l,m,mm | 1 Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[127/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o -c ../src/gfn_prparam.f90 +../src/gfn_prparam.f90:18:38: + + 18 | subroutine gfn1_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:84:38: + + 84 | subroutine gfn2_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +../src/gfn_prparam.f90:142:38: + + 142 | subroutine gfn0_prparam(iunit,n,at,par) + | 1 +Warning: Unused dummy argument ‘par’ at (1) [-Wunused-dummy-argument] +[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipole.f90.o -c ../src/dipole.f90 +../src/dipole.f90:94:27: + + 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] +[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 ../src/gfnff/shake_module.f90:71:15: 71 | real*8 r, dev,dist,denom @@ -1832,60 +2011,354 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[128/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: +[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 +../src/type/environment.f90:236:17: - 64 | character*80 atmp1,atmp2,atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: + 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: - 68 | integer n,idum + 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] +[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 +../src/tblite/restart.F90:79:31: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:79:38: + + 79 | subroutine dumpRestart(env, chk, fname) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:31: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:38: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] +../src/tblite/restart.F90:34:47: + + 34 | subroutine loadRestart(env, chk, fname, success) + | 1 +Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 +../src/prmat.f90:130:19: + + 130 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:149:14: + + 149 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:162:14: + + 162 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:163:16: + + 163 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:175:14: + + 175 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:188:17: + + 188 | DO 90 J=1,N | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[129/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printmold.f90.o -c ../src/printmold.f90 -../src/printmold.f90:49:30: +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:191:22: - 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: + 191 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:221:19: - 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: + 221 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:240:14: - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: + 240 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:253:14: - 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: + 253 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:254:16: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[130/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 -../src/dtrafo.f90:248:24: + 254 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:266:14: - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: + 266 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:279:17: - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: + 279 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:282:22: - 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] -[131/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 + 282 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:313:19: + + 313 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:332:14: + + 332 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:345:14: + + 345 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:346:16: + + 346 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:358:14: + + 358 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:371:17: + + 371 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:374:22: + + 374 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:404:19: + + 404 | IF(M)10,10,80 + | 1 +Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) +../src/prmat.f90:423:14: + + 423 | 20 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) +../src/prmat.f90:436:14: + + 436 | 30 K2=K2+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) +../src/prmat.f90:437:16: + + 437 | 40 KD=KD+NKPB + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) +../src/prmat.f90:449:14: + + 449 | 60 K2=K1+KK + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) +../src/prmat.f90:462:17: + + 462 | DO 90 J=1,N + | 1 +Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) +../src/prmat.f90:465:22: + + 465 | 90 I2=I1+(NKPB-1)*N + | 1 +Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) +../src/prmat.f90:116:4: + + 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:503:4: + + 503 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +../src/prmat.f90:525:4: + + 525 | 100 format(' # : ',2x,6(4x,i4,2x)) + | 1 +Warning: Label 100 at (1) defined but not used [-Wunused-label] +[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +../src/mctc/blas/wrap3.f90:77:41: + + 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) + | 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] +[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 +[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +../src/solv/ddcosmo/core.f90:803:6: + + 803 | VS=cthe + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/solv/ddcosmo/core.f90:1395:48: + + 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: + + 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 ‘jat’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/core.f90:166:66: + + 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] +[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 +[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +../src/mctc/mctc_init.F90:21:7: + + 21 | use xtb_mctc_timings + | 1 +Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] +[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 +../src/mctc/error.f90:69:29: + + 69 | subroutine xtb_wsigint(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +../src/mctc/error.f90:78:30: + + 78 | subroutine xtb_wsigterm(signal) bind(c) + | 1 +Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] +[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 ../src/constrain_pot.f90:284:54: 284 | real(wp)dx,dy,dz,termx,termy,termz,abcx,abcy,abcz,a,z0,expo,expom1 @@ -2551,371 +3024,8 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[132/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_prmat.f90.o -c ../src/prmat.f90 -../src/prmat.f90:130:19: - - 130 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:149:14: - - 149 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:162:14: - - 162 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:163:16: - - 163 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:175:14: - - 175 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:188:17: - - 188 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:191:22: - - 191 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:221:19: - - 221 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:240:14: - - 240 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:253:14: - - 253 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:254:16: - - 254 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:266:14: - - 266 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:279:17: - - 279 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:282:22: - - 282 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:313:19: - - 313 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:332:14: - - 332 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:345:14: - - 345 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:346:16: - - 346 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:358:14: - - 358 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:371:17: - - 371 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:374:22: - - 374 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:404:19: - - 404 | IF(M)10,10,80 - | 1 -Warning: Fortran 2018 deleted feature: Arithmetic IF statement at (1) -../src/prmat.f90:423:14: - - 423 | 20 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 20 at (1) -../src/prmat.f90:436:14: - - 436 | 30 K2=K2+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 30 at (1) -../src/prmat.f90:437:16: - - 437 | 40 KD=KD+NKPB - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 40 at (1) -../src/prmat.f90:449:14: - - 449 | 60 K2=K1+KK - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 60 at (1) -../src/prmat.f90:462:17: - - 462 | DO 90 J=1,N - | 1 -Warning: Fortran 2018 deleted feature: Shared DO termination label 90 at (1) -../src/prmat.f90:465:22: - - 465 | 90 I2=I1+(NKPB-1)*N - | 1 -Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 90 at (1) -../src/prmat.f90:116:4: - - 116 | 100 FORMAT('atoms : ',2X,6(4X,I4,2X)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:503:4: - - 503 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -../src/prmat.f90:525:4: - - 525 | 100 format(' # : ',2x,6(4x,i4,2x)) - | 1 -Warning: Label 100 at (1) defined but not used [-Wunused-label] -[133/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[134/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intpack.f90.o -c ../src/intpack.f90 -../src/intpack.f90:1436:29: - - 1436 | integer u,v,w,uvwt,rstt,uvwth - | 1 -Warning: Unused variable ‘rstt’ declared at (1) [-Wunused-variable] -../src/intpack.f90:1005:34: - - 1005 | pure subroutine opad1(l,m,n,ga,v,d) - | 1 -Warning: Unused dummy argument ‘d’ at (1) [-Wunused-dummy-argument] -../src/intpack.f90:38:24: - - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/intpack.f90:38:36: - - 38 | real(wp) :: e(3),d(3),olap3,efact,val - | 1 -Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[135/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[136/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_environment.f90.o -c ../src/type/environment.f90 -../src/type/environment.f90:236:17: - - 236 | subroutine getLog(self, message) - | 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] -[137/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[138/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_restart.F90.o -c ../src/tblite/restart.F90 -../src/tblite/restart.F90:79:31: - - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:79:38: - - 79 | subroutine dumpRestart(env, chk, fname) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:31: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:38: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Unused dummy argument ‘fname’ at (1) [-Wunused-dummy-argument] -../src/tblite/restart.F90:34:47: - - 34 | subroutine loadRestart(env, chk, fname, success) - | 1 -Warning: Dummy argument ‘success’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -[139/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[140/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dipole.f90.o -c ../src/dipole.f90 -../src/dipole.f90:94:27: - - 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] -[141/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[142/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_define.f90.o -c ../src/define.f90 -[143/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 -../src/mctc/mctc_init.F90:21:7: - - 21 | use xtb_mctc_timings - | 1 -Warning: Type specified for intrinsic function ‘kind’ at (1) is ignored [-Wsurprising] -[144/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[145/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_error.f90.o -c ../src/mctc/error.f90 -../src/mctc/error.f90:69:29: - - 69 | subroutine xtb_wsigint(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -../src/mctc/error.f90:78:30: - - 78 | subroutine xtb_wsigterm(signal) bind(c) - | 1 -Warning: Unused dummy argument ‘signal’ at (1) [-Wunused-dummy-argument] -[146/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[147/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 -../src/xtb/data.f90:690:42: - - 690 | integer :: nElem, iZp, iSh, lAng, iKind - | 1 -Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] -../src/xtb/data.f90:619:35: - - 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & - | 1 -Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] -../src/xtb/data.f90:368:36: - - 368 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[148/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 -../src/coulomb/ewald.f90:389:36: - - 389 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:321:36: - - 321 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -../src/coulomb/ewald.f90:239:36: - - 239 | character(len=100) :: errorString - | 1 -Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 -../src/wrbas.f90:18:56: - - 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) - | 1 -Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] -[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 -../src/mctc/blas/wrap3.f90:77:41: - - 77 | subroutine mctc_sgemm233(amat, bmat, cmat, transa, transb, alpha, beta) - | 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] -[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_onetri.f90.o -c ../src/onetri.f90 +[149/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[150/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_onetri.f90.o -c ../src/onetri.f90 ../src/onetri.f90:59:68: 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm @@ -2932,45 +3042,18 @@ 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) -[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 -[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 -../src/mctc/lapack/trf.f90:393:47: - - 393 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -../src/mctc/lapack/trf.f90:362:47: - - 362 | integer :: info, n, stat_alloc, stat_dealloc, nn - | 1 -Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] -[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hlex.f90.o -c ../src/hlex.f90 -../src/hlex.f90:20:22: - - 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: +[151/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 +../src/ptb/data.f90:277:39: - 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] -[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 + 277 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[152/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 +[153/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 +[154/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 +[155/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[156/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 +[157/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD @@ -3026,48 +3109,65 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_data.f90.o -c ../src/ptb/data.f90 -../src/ptb/data.f90:277:39: +[158/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hlex.f90.o -c ../src/hlex.f90 +../src/hlex.f90:20:22: - 277 | subroutine writeInfo(self, unit, num) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o -c ../src/ptb/plusu.F90 -[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o -c ../src/ptb/corebasis.F90 -[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_param.F90.o -c ../src/ptb/param.F90 -[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: + 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: - 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: + 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: - 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: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/hlex.f90:37:25: - 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: + 37 | integer :: mo,n,i,j,k,idum,ii + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/hlex.f90:20:47: - 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: + 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] +[159/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +../src/coulomb/ewald.f90:389:36: - 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: + 389 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:321:36: - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o -c ../src/ptb/hamiltonian.F90 -[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_locmode.f90.o -c ../src/locmode.f90 + 321 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +../src/coulomb/ewald.f90:239:36: + + 239 | character(len=100) :: errorString + | 1 +Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] +[160/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 +../src/xtb/data.f90:690:42: + + 690 | integer :: nElem, iZp, iSh, lAng, iKind + | 1 +Warning: Unused variable ‘ikind’ declared at (1) [-Wunused-variable] +../src/xtb/data.f90:619:35: + + 619 | subroutine initCoulomb(self, nShell, chemicalHardness, shellHardness, & + | 1 +Warning: Unused dummy argument ‘nshell’ at (1) [-Wunused-dummy-argument] +../src/xtb/data.f90:368:36: + + 368 | subroutine writeInfo(self, unit, num) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[161/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_locmode.f90.o -c ../src/locmode.f90 ../src/locmode.f90:22:26: 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) @@ -3118,9 +3218,7 @@ 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 | ^ note: ‘highest’ was declared here -[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 -[169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +[162/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 ../src/pseudodiag.f90:91:37: 91 | alphaarr(i_occ,i_virt) = sqrt(0.5d0*(1.d0+d/e)) @@ -3166,49 +3264,8 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:82:55: - - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 -../src/gfnff/frag_hess.f90:207:36: - - 207 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/frag_hess.f90:483:19: - - 43 | subroutine eigsort4(lab,ew,u) - | 2 -...... - 483 | subroutine eigsort4(lab,u,ew) - | 1 -Warning: INTENT mismatch in argument 'lab' between (1) and (2) -../src/gfnff/frag_hess.f90:415:0: - - 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) -...... - 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) -Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) -../src/gfnff/frag_hess.f90:342:47: - - 342 | integer :: i,j,ii,jj,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:88:43: - - 88 | integer :: assigned_to_frag(nspin) - | 1 -Warning: Unused variable ‘assigned_to_frag’ declared at (1) [-Wunused-variable] -../src/gfnff/frag_hess.f90:514:24: - - 514 | pure subroutine com(n,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 +[163/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[164/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 ../src/solv/born.f90:141:34: 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 @@ -3239,242 +3296,203 @@ 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^ note: ‘r1’ was declared here -[175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 -../src/solv/ddcosmo/core.f90:803:6: +[165/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[166/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o -c ../src/mctc/lapack/trf.f90 +../src/mctc/lapack/trf.f90:393:47: - 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: + 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: - 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: + 362 | integer :: info, n, stat_alloc, stat_dealloc, nn + | 1 +Warning: Unused variable ‘stat_dealloc’ declared at (1) [-Wunused-variable] +[167/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[168/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrbas.f90.o -c ../src/wrbas.f90 +../src/wrbas.f90:18:56: - 1395 | real(wp) :: vvij2, vvij, tij, xij, oij, stslm, stslm2, stslm3 + 18 | subroutine write_tm_basis(iunit,xtbData,nat,at,basis,wfn) | 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: +Warning: Unused dummy argument ‘wfn’ at (1) [-Wunused-dummy-argument] +[169/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +../src/gfnff/frag_hess.f90:207:36: - 167 | integer :: istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/core.f90:166:22: + 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: - 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: + 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: - 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: + 24 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) +...... + 415 | function shortest_distance(nspin, start, goal, numnb, neighbours, input_distances, visited, precessor) +Warning: Rank mismatch in argument 'neighbours' (2/3) between (1) and (2) +../src/gfnff/frag_hess.f90:342:47: - 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: + 342 | integer :: i,j,ii,jj,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/gfnff/frag_hess.f90:88:43: - 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: + 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: - 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: + 514 | pure subroutine com(n,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[170/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[171/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 +[172/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[173/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 +../src/wrgbw.f90:82:55: - 168 | real(wp) :: fac, fl, ffl, fnorm, d2, r2, v(3), vv, t, xt, swthr + 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount | 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: +Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] +[174/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: - 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: + 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: - 1133 | subroutine header(self) - | ^ -Warning: ‘header’ defined but not used [-Wunused-function] -../src/solv/ddcosmo/core.f90:1462:22: + 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: - 1462 | pure subroutine ddmkxi(self, s, xi) - | ^ -Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 -../src/xtb/gfn1.f90:710:27: + 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: - 710 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:636:17: + 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: - 636 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:33: + 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: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:635:27: + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[175/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 +../src/solv/ddcosmo/solver.f90:532:26: - 635 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn1.f90:637:27: + 532 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:528:34: - 637 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 -../src/xtb/basisset.f90:322:12: + 528 | real(wp) function hnorm(ddCosmo, n, x) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:509:32: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:14: + 509 | pure subroutine ldm1x(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:466:30: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:16: + 466 | integer :: iat, ig, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:459:28: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:322:18: + 459 | subroutine lstarx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:425:26: - 322 | integer i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:40:19: + 425 | integer :: iat, istatus + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:418:24: - 40 | integer :: elem,valao - | 1 -Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] -../src/xtb/basisset.f90:41:16: + 418 | subroutine lx(ddCosmo, n, x, y) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/solv/ddcosmo/solver.f90:89:31: - 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: + 89 | integer :: it, nmat, istatus, lenb + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/ddcosmo/solver.f90:241:35: - 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: + 241 | call makeb(n, nmat, ndiis, e, b) + | ^ +Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:208:39: - 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: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:75: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘bmat.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 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: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[0].ubound’ was declared here +../src/solv/ddcosmo/solver.f90:140:56: - 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: + 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) + | ^ +Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].stride’ was declared here +../src/solv/ddcosmo/solver.f90:208:36: - 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: + 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) + | ^ +Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] +../src/solv/ddcosmo/solver.f90:93:63: - 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: + 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) + | ^ +note: ‘e_diis.dim[1].ubound’ was declared here +[176/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +../src/type/wignerseitzcell.f90:121:30: - 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] -[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 -../src/scanparam.f90:121:35: + 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs + | 1 +Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] +../src/type/wignerseitzcell.f90:122:37: - 121 | subroutine setup_constrain_pot(n,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 + 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight + | 1 +Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] +[177/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 ../src/solv/kernel.f90:731:31: 731 | real(wp) :: r1, ab, arg, eab, fgb, dfgb, bp @@ -3725,23 +3743,132 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 -../src/type/wignerseitzcell.f90:121:30: - - 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs - | 1 -Warning: Unused variable ‘iatold’ declared at (1) [-Wunused-variable] -../src/type/wignerseitzcell.f90:122:37: +[178/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 +../src/scanparam.f90:121:35: - 122 | real(wp) :: ri(3), dist2, trans(3), wsWeight - | 1 -Warning: Unused variable ‘trans’ declared at (1) [-Wunused-variable] -[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 + 121 | subroutine setup_constrain_pot(n,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[179/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 ../src/solv/input.F90:96:0: 96 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 +[180/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[181/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +../src/xtb/basisset.f90:322:12: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:14: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:16: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:322:18: + + 322 | integer i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:40:19: + + 40 | integer :: elem,valao + | 1 +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:34: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:37: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:78: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘npqr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:47: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:82: + + 41 | integer :: i,j,m,l,iat,ati,ish,ibf,iao,ipr,p,nprim,thisprimR,idum,npq,npqR,pqn + | 1 +Warning: Unused variable ‘pqn’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:61: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘qi’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:44: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:58: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zcnfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:52: + + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level + | 1 +Warning: Unused variable ‘zqfr’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:407:25: + + 407 | subroutine set_s_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_s_function’ defined but not used [-Wunused-function] +../src/xtb/basisset.f90:450:25: + + 450 | subroutine set_p_function(basis,iat,ish,iao,ibf,ipr,npq,l,nprim,zeta,level,valao) + | ^ +Warning: ‘set_p_function’ defined but not used [-Wunused-function] +[182/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[183/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +../src/xtb/gfn1.f90:710:27: + + 710 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:636:17: + + 636 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:33: + + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:635:27: + + 635 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn1.f90:637:27: + + 637 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 ../src/splitparam.f90:94:25: 94 | subroutine cmafrag(nat,at,xyz,r1,r2) @@ -3757,16 +3884,72 @@ 66 | integer :: i,j,k | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[184/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 [185/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_setparam.f90.o -c ../src/setparam.f90 ../src/setparam.f90:210:26: 210 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 -[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +[186/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[187/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: + + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: + + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: + + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: + + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: + + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: + + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: + + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: + + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[188/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_getname.f90.o -c ../src/getname.f90 +[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 ../src/axis_trafo.f90:401:5: 401 | 80 evec(j,1)=-evec(j,1) @@ -3802,99 +3985,59 @@ 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) | 1 Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[189/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 -[190/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 -../src/solv/ddcosmo/solver.f90:532:26: - - 532 | integer :: iat, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:528:34: - - 528 | real(wp) function hnorm(ddCosmo, n, x) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:509:32: +[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o -c ../src/ptb/mmlpopanalysis.F90 +[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 +../src/geosum.f90:34:22: - 509 | pure subroutine ldm1x(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:466:30: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:16: - 466 | integer :: iat, ig, istatus - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:459:28: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:28: - 459 | subroutine lstarx(ddCosmo, n, x, y) + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:425:26: +Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:35:26: - 425 | integer :: iat, istatus + 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:418:24: - - 418 | subroutine lx(ddCosmo, n, x, y) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/solv/ddcosmo/solver.f90:89:31: - - 89 | integer :: it, nmat, istatus, lenb - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/ddcosmo/solver.f90:241:35: - - 241 | call makeb(n, nmat, ndiis, e, b) - | ^ -Warning: ‘bmat.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:208:39: - - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘bmat.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:75: - - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘bmat.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:26: - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[0].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] +../src/geosum.f90:33:34: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[0].ubound’ was declared here -../src/solv/ddcosmo/solver.f90:140:56: + 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 + | 1 +Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] +../src/geosum.f90:34:13: - 140 | x_diis(:, nmat) = reshape(x_new, [size(x_new)]) - | ^ -Warning: ‘e_diis.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: + 34 | integer nm,ij,m,iat,jat, nsel + | 1 +Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:20: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].stride’ was declared here -../src/solv/ddcosmo/solver.f90:208:36: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:24: - 208 | subroutine diis(n, nmat, ndiis, x, e, b, xnew) - | ^ -Warning: ‘e_diis.dim[1].ubound’ may be used uninitialized [-Wmaybe-uninitialized] -../src/solv/ddcosmo/solver.f90:93:63: + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] +../src/geosum.f90:31:28: - 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) - | ^ -note: ‘e_diis.dim[1].ubound’ was declared here -[191/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 + 31 | real*8 brad,r,xxx,yyy,zzz,avv + | 1 +Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] +[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 @@ -3920,7 +4063,211 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[192/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aespot.f90.o -c ../src/aespot.f90 +[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: + + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qpot.f90.o -c ../src/qpot.f90 +../src/qpot.f90:202:48: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/qpot.f90:200:13: + + 200 | logical da + | 1 +Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:27: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:18: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:26: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/qpot.f90:201:23: + + 201 | integer iat,i,j,k,nn,ni + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:45: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:33: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/qpot.f90:202:30: + + 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/qpot.f90:136:18: + + 136 | integer i,j,k,l,n + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:26: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] +../src/qpot.f90:26:33: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] +../src/qpot.f90:29:13: + + 29 | logical ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/qpot.f90:28:22: + + 28 | character(80) fname,a80 + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/qpot.f90:18:29: + + 18 | subroutine qpotini(natoms,iat,xyz) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +../src/qpot.f90:26:22: + + 26 | integer i,j,k,nread,at(natoms) + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/qpot.f90:27:26: + + 27 | real(wp) xyzf(3,natoms),rij(3) + | 1 +Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:17: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/qpot.f90:57:23: + + 57 | integer n,nn,j,nat,k,nfix + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/qpot.f90:88:30: + + 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) + | 1 +Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] +[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 +[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 +../src/readin.f90:337:31: + + 337 | subroutine readlog(fname,nat,at,xyz,nstruc) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/readin.f90:348:26: + + 348 | real(wp) :: floats(3),f + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:18: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/readin.f90:350:31: + + 350 | integer :: j,k,cs,cf,ncheck + | 1 +Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] +../src/readin.f90:292:21: + + 292 | integer :: i,j,k,l,err + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 +../src/lopt.f90:235:9: + + 235 | 200 continue + | 1 +Warning: Label 200 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:225:12: + + 225 | 110 ij=ij+1 + | 1 +Warning: Label 110 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:215:20: + + 215 | 90 jl=jl+l + | 1 +Warning: Label 90 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:202:20: + + 202 | 70 jl=jl+l + | 1 +Warning: Label 70 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:161:17: + + 161 | 40 continue + | 1 +Warning: Label 40 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:139:17: + + 139 | 30 b=b+aqu*aux1**2-aux2**2 + | 1 +Warning: Label 30 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:102:8: + + 102 | 22 continue + | 1 +Warning: Label 22 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:100:11: + + 100 | 21 opn=opn+op(i,k)**2 + | 1 +Warning: Label 21 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:85:11: + + 85 | 20 d(i,i)=a1 + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:83:14: + + 83 | 10 d(j,i)=a0-accr*i+accr*i*j + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/lopt.f90:39:18: + + 39 | integer :: auxi + | 1 +Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] +[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 +[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 +[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 +../src/broyden.f90:42:14: + + 42 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/broyden.f90:62:18: + + 62 | real(wp) tmp(n) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_aespot.f90.o -c ../src/aespot.f90 ../src/aespot.f90:22:43: 22 | integer,private, parameter :: llao (0:3) = (/ 1, 3, 6,10/) @@ -4321,182 +4668,7 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[193/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lopt.f90.o -c ../src/lopt.f90 -../src/lopt.f90:235:9: - - 235 | 200 continue - | 1 -Warning: Label 200 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:225:12: - - 225 | 110 ij=ij+1 - | 1 -Warning: Label 110 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:215:20: - - 215 | 90 jl=jl+l - | 1 -Warning: Label 90 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:202:20: - - 202 | 70 jl=jl+l - | 1 -Warning: Label 70 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:161:17: - - 161 | 40 continue - | 1 -Warning: Label 40 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:139:17: - - 139 | 30 b=b+aqu*aux1**2-aux2**2 - | 1 -Warning: Label 30 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:102:8: - - 102 | 22 continue - | 1 -Warning: Label 22 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:100:11: - - 100 | 21 opn=opn+op(i,k)**2 - | 1 -Warning: Label 21 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:85:11: - - 85 | 20 d(i,i)=a1 - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:83:14: - - 83 | 10 d(j,i)=a0-accr*i+accr*i*j - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/lopt.f90:39:18: - - 39 | integer :: auxi - | 1 -Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[194/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: - - 42 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: - - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[195/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[196/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 -../src/mctc/math.f90:171:17: - - 171 | integer i, j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[197/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_qpot.f90.o -c ../src/qpot.f90 -../src/qpot.f90:202:48: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/qpot.f90:200:13: - - 200 | logical da - | 1 -Warning: Unused variable ‘da’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:27: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:18: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:26: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/qpot.f90:201:23: - - 201 | integer iat,i,j,k,nn,ni - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:45: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘pi’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:33: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/qpot.f90:202:30: - - 202 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,pi,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/qpot.f90:136:18: - - 136 | integer i,j,k,l,n - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:26: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘a80’ declared at (1) [-Wunused-variable] -../src/qpot.f90:26:33: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘at’ declared at (1) [-Wunused-variable] -../src/qpot.f90:29:13: - - 29 | logical ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/qpot.f90:28:22: - - 28 | character(80) fname,a80 - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/qpot.f90:18:29: - - 18 | subroutine qpotini(natoms,iat,xyz) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -../src/qpot.f90:26:22: - - 26 | integer i,j,k,nread,at(natoms) - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/qpot.f90:27:26: - - 27 | real(wp) xyzf(3,natoms),rij(3) - | 1 -Warning: Unused variable ‘xyzf’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:17: - - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/qpot.f90:57:23: - - 57 | integer n,nn,j,nat,k,nfix - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/qpot.f90:88:30: - - 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) - | 1 -Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[198/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 +[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu @@ -4532,59 +4704,8 @@ 53 | integer :: iat,jat,i,j,jmin | ^ note: ‘jmin’ was declared here -[199/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_makel.f90.o -c ../src/makel.f90 -[200/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_geosum.f90.o -c ../src/geosum.f90 -../src/geosum.f90:34:22: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:16: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:28: - - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘imin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:35:26: - - 35 | integer nt,a,b,ia,ib,ja,jb,ii,jj,lin,linij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:26: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘jat’ declared at (1) [-Wunused-variable] -../src/geosum.f90:33:34: - - 33 | integer i, j, nn, k, imin, jmin, iat1, iat2 - | 1 -Warning: Unused variable ‘jmin’ declared at (1) [-Wunused-variable] -../src/geosum.f90:34:13: - - 34 | integer nm,ij,m,iat,jat, nsel - | 1 -Warning: Unused variable ‘nm’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:20: - - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘xxx’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:24: - - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘yyy’ declared at (1) [-Wunused-variable] -../src/geosum.f90:31:28: - - 31 | real*8 brad,r,xxx,yyy,zzz,avv - | 1 -Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[201/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 +[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 +[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 ../src/intmodes.f90:897:26: 897 | pure subroutine cma(nat,at,xyz,sum3) @@ -4645,54 +4766,6 @@ 36 | real(wp) norm | 1 Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[202/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_readin.f90.o -c ../src/readin.f90 -../src/readin.f90:337:31: - - 337 | subroutine readlog(fname,nat,at,xyz,nstruc) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/readin.f90:348:26: - - 348 | real(wp) :: floats(3),f - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:18: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/readin.f90:350:31: - - 350 | integer :: j,k,cs,cf,ncheck - | 1 -Warning: Unused variable ‘ncheck’ declared at (1) [-Wunused-variable] -../src/readin.f90:292:21: - - 292 | integer :: i,j,k,l,err - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[203/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o -c ../src/ptb/twostepscf.F90 -[204/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 -../src/mctc/linalg.f90:232:109: - - 21 | use xtb_mctc_blas - | 2 -...... - 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/mctc/linalg.f90:306:34: - - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: - - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[205/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_response.F90.o -c ../src/ptb/response.F90 -[206/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_filetools.F90.o -c ../src/filetools.F90 [207/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lidep.f90.o -c ../src/lidep.f90 ../src/lidep.f90:520:49: @@ -4869,12 +4942,42 @@ 124 | integer :: ierr,i,j,k,l | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:81:30: +[208/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:223:40: - 81 | character(len=5) :: adum + 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 ‘adum’ declared at (1) [-Wunused-variable] +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] [209/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: @@ -4936,7 +5039,32 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 +[210/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: + + 21 | use xtb_mctc_blas + | 2 +...... + 232 | call dgemm('t','n',ibsize,ncol,m,1.0_dp,darray(1,jstrt),ndim,darray(1,istrt),ndim,0.0_dp,smat,ibsize) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/mctc/linalg.f90:306:34: + + 306 | real(dp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/mctc/linalg.f90:271:34: + + 271 | real(sp),allocatable :: temp(:) + | 1 +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +[211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:81:30: + + 81 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_embedding.f90.o -c ../src/embedding.f90 ../src/embedding.f90:269:17: 269 | integer :: i,j @@ -4947,7 +5075,7 @@ 66 | subroutine read_pcem(iunit,env,pcem,jData) | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[211/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f +[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_esp.f.o -c ../src/esp.f ../src/esp.f:404:17: 404 | integer i,j,k,nbin,bin(10) @@ -5063,43 +5191,7 @@ 197 | real*8 tt1,ttt,thr,cce,pthr2 | 1 Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[212/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:223:40: - - 223 | cb(k,j,i)=cb(k,j,i)+cc*f1*f2 - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/cube.f90:38:41: - - 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] -[213/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 ../src/sphereparam.f90:838:24: 838 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz @@ -5200,7 +5292,53 @@ 168 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[214/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 +../src/metadynamic.f90:195:41: + + 195 | subroutine set_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:39: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:113:43: + + 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:91:46: + + 91 | subroutine load_metadynamic(metavar,nat,at,xyz) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:21:37: + + 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/metadynamic.f90:36:18: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:36:20: + + 36 | integer :: i,j,k,iref,iat + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/metadynamic.f90:141:46: + + 141 | open(unit, file=metavar%fname, iostat=stat) + | ^ +Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] +../src/metadynamic.f90:126:40: + + 126 | integer :: ii, nn, mm, cc, stat, unit + | ^ +note: ‘unit’ declared here +[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 ../src/wrmodef.f90:37:37: 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 @@ -5221,7 +5359,7 @@ 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] -[215/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f +[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_david.f.o -c ../src/david.f ../src/david.f:653:17: 653 | integer i,m,mp1 @@ -5272,169 +5410,7 @@ 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[216/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 -../src/metadynamic.f90:195:41: - - 195 | subroutine set_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:39: - - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:113:43: - - 113 | subroutine load_rmsdbias(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:91:46: - - 91 | subroutine load_metadynamic(metavar,nat,at,xyz) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:21:37: - - 21 | subroutine metadynamic(metavar,nat,at,xyz,ebias,g) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/metadynamic.f90:36:18: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:36:20: - - 36 | integer :: i,j,k,iref,iat - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/metadynamic.f90:141:46: - - 141 | open(unit, file=metavar%fname, iostat=stat) - | ^ -Warning: ‘unit’ may be used uninitialized [-Wmaybe-uninitialized] -../src/metadynamic.f90:126:40: - - 126 | integer :: ii, nn, mm, cc, stat, unit - | ^ -note: ‘unit’ declared here -[217/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 -../src/solv/lebedev.f90:431:18: - - 431 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:410:18: - - 410 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:390:18: - - 390 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:373:18: - - 373 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:358:18: - - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: - - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: - - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: - - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: - - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: - - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: - - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 -../src/type/molecule.f90:738:16: - - 738 | integer :: i,iat - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:688:23: - - 688 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:61: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:686:52: - - 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:27: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:226:32: - - 226 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:32: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:228:22: - - 228 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:227:54: - - 227 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:646:0: - - 646 | pure function molecular_mass(self) result(molmass) -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:566:63: - - 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/type/molecule.f90:571:37: - - 571 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 +[218/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 ../src/intgrad.f90:1300:25: 1300 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj @@ -5815,87 +5791,7 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 -[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 -[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 -../src/io/reader/genformat.f90:45:41: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:43:40: - - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: - - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: - - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 -../src/io/reader/orca.f90:50:41: - - 50 | integer :: error, ndim, ii, jj, jbatch, iline - | 1 -Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] -../src/io/reader/orca.f90:38:47: - - 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: - - 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char - | 1 -Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] -[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 -../src/generate_wsc.f90:32:24: - - 32 | integer :: ii,jj,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 -[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 -[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 -../src/lbfgs_anc/lbfgs.f90:161:25: - - 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) - | 1 -Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] -../src/lbfgs_anc/lbfgs.f90:117:32: - - 117 | integer :: thisiter, lastiter, mem - | 1 -Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] -../src/lbfgs_anc/lbfgs.f90:67:40: - - 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 -../src/io/writer.f90:36:66: - - 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) - | 1 -Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] -[238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 -[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +[219/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 ../src/solv/gbsa.f90:1136:18: 1136 | integer :: i,j @@ -6206,7 +6102,7 @@ 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & | 1 Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +[220/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 ../src/solv/cosmo.f90:835:41: 835 | subroutine writeCosmoFile(self, unit, num, sym, xyz, qat, energy) @@ -6382,7 +6278,7 @@ 247 | subroutine update(self, env, num, xyz) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 +[221/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_cpx.F90.o -c ../src/solv/cpx.F90 ../src/solv/cpx.F90:115:31: 115 | subroutine print_cpcmx(self,verbose) @@ -6448,7 +6344,148 @@ 55 | subroutine setup_cpcmx(self, env, solvent) | 1 Warning: Unused dummy argument ‘solvent’ at (1) [-Wunused-dummy-argument] -[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 +[222/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +../src/type/molecule.f90:738:16: + + 738 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:688:23: + + 688 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:61: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:686:52: + + 686 | real(wp) :: center(3),atmass,inertia(3,3),work(9),tmp(3,3) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:27: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:226:32: + + 226 | integer, allocatable :: id(:) + | 1 +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:32: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:228:22: + + 228 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:227:54: + + 227 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:646:0: + + 646 | pure function molecular_mass(self) result(molmass) +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:566:63: + + 566 | self%z(i) = real(self%at(i),wp) - real(ncore(self%at(i))) + | ^ +Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/molecule.f90:571:37: + + 571 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[223/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o -c ../src/lbfgs_anc/filter_type.f90 +[224/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[225/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[226/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +../src/io/reader/genformat.f90:45:41: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:43:40: + + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: + + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: + + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[227/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coffee.f90.o -c ../src/coffee.f90 +[228/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 +../src/api/utils.f90:57:72: + + 57 | lhs(1:length) = transfer(rhs(1:length), lhs(1:length)) // c_null_char + | 1 +Warning: CHARACTER expression will be truncated in assignment (1/2) at (1) [-Wcharacter-truncation] +[229/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[230/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[231/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +../src/io/reader/orca.f90:50:41: + + 50 | integer :: error, ndim, ii, jj, jbatch, iline + | 1 +Warning: Unused variable ‘jbatch’ declared at (1) [-Wunused-variable] +../src/io/reader/orca.f90:38:47: + + 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +[232/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +[233/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[234/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[235/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: + + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[236/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[237/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_generate_wsc.f90.o -c ../src/generate_wsc.f90 +../src/generate_wsc.f90:32:24: + + 32 | integer :: ii,jj,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +[238/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o -c ../src/lbfgs_anc/filter_cart.f90 +[239/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 +[240/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o -c ../src/lbfgs_anc/lbfgs.f90 +../src/lbfgs_anc/lbfgs.f90:161:25: + + 161 | subroutine step(self, val, gcurr, glast, displ, tot_step) + | 1 +Warning: Unused dummy argument ‘val’ at (1) [-Wunused-dummy-argument] +../src/lbfgs_anc/lbfgs.f90:117:32: + + 117 | integer :: thisiter, lastiter, mem + | 1 +Warning: Unused variable ‘lastiter’ declared at (1) [-Wunused-variable] +../src/lbfgs_anc/lbfgs.f90:67:40: + + 67 | subroutine new_lbfgs_optimizer(self, env, input, filter) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[241/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o -c ../src/lbfgs_anc/filter.f90 +[242/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[243/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o -c ../src/lbfgs_anc/optimizer.f90 +[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 ../src/type/anc.f90:500:89: 20 | use xtb_mctc_blas @@ -6467,20 +6504,13 @@ 302 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[244/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_data.f90.o -c ../src/iff/data.f90 [245/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_topology.f90.o -c ../src/topology.f90 ../src/topology.f90:137:17: 137 | integer :: iat, neigh | 1 Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: - - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 +[246/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_param.f90.o -c ../src/docking/param.f90 ../src/docking/param.f90:1016:41: 1016 | real(wp) :: dx, dy, dz, r, damp, rr, rco, r2 @@ -6541,10 +6571,9 @@ 327 | subroutine diptot(n1, n2, nl1, nl2, c1, c2, cl1, cl2, l1, l2, q1, q2, dipol) | 1 Warning: Unused dummy argument ‘l2’ at (1) [-Wunused-dummy-argument] -[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 -[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 +[247/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_data.f90.o -c ../src/type/data.f90 +[248/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[249/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o -c ../src/tblite/mapping.F90 ../src/tblite/mapping.F90:64:54: 64 | subroutine convert_tblite_to_results(results, mol, chk, energy, converged, gradient) @@ -6560,7 +6589,20 @@ 153 | subroutine feature_not_implemented(env) | ^ Warning: ‘feature_not_implemented’ defined but not used [-Wunused-function] -[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 +[250/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 +../src/xtb/repulsion.F90:186:41: + + 186 | real(wp) :: alpha, zeff, kExp, cutoff2 + | 1 +Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] +[251/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:187:19: + + 187 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[252/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o -c ../src/gfnff/neighbor.f90 ../src/gfnff/neighbor.f90:596:33: 596 | integer :: i,j,s,k,kk, lin @@ -6606,13 +6648,74 @@ 154 | real(wp) :: sh | ^ note: ‘sh’ was declared here -[253/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 +[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +../src/type/calculator.f90:179:66: + + 179 | polgrad(1, ii) = (alphar(1, 1) - alphal(1, 1)) * step2 + | ^ +Warning: ‘alphar[0]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[0]’ was declared here +../src/type/calculator.f90:180:66: + + 180 | polgrad(2, ii) = (alphar(1, 2) - alphal(1, 2)) * step2 + | ^ +Warning: ‘alphar[3]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[3]’ was declared here +../src/type/calculator.f90:181:66: + + 181 | polgrad(3, ii) = (alphar(2, 2) - alphal(2, 2)) * step2 + | ^ +Warning: ‘alphar[4]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[4]’ was declared here +../src/type/calculator.f90:182:66: + + 182 | polgrad(4, ii) = (alphar(1, 3) - alphal(1, 3)) * step2 + | ^ +Warning: ‘alphar[6]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[6]’ was declared here +../src/type/calculator.f90:183:66: + + 183 | polgrad(5, ii) = (alphar(2, 3) - alphal(2, 3)) * step2 + | ^ +Warning: ‘alphar[7]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[7]’ was declared here +../src/type/calculator.f90:184:66: + + 184 | polgrad(6, ii) = (alphar(3, 3) - alphal(3, 3)) * step2 + | ^ +Warning: ‘alphar[8]’ may be used uninitialized [-Wmaybe-uninitialized] +../src/type/calculator.f90:141:41: + + 141 | real(wp) :: alphal(3, 3), alphar(3, 3) + | ^ +note: ‘alphar[8]’ was declared here +[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_coulomb.f90.o -c ../src/type/coulomb.f90 ../src/type/coulomb.f90:177:21: 177 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[254/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 +[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 ../src/disp/ncoord.f90:1041:34: 1041 | real(wp) :: rij(3), r, rco, den, rr, r2, t(3) @@ -6683,7 +6786,33 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[255/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 +[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:16: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: + + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/single.f90:48:24: + + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 ../src/disp/dftd3.f90:745:60: 745 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -6818,7 +6947,15 @@ 884 | elemental function pair_scale(iat, jat) result(scale) Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[256/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 +[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +../src/gfnff/gfnff_param.f90:356:31: + + 356 | subroutine gfnff_set_param(n, gen, param) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 +[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 ../src/gfnff/gdisp0.f90:1072:60: 1072 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik @@ -6989,449 +7126,7 @@ 1213 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[257/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iniq.f90.o -c ../src/iniq.f90 -[258/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 -../src/gfnff/gfnff_param.f90:356:31: - - 356 | subroutine gfnff_set_param(n, gen, param) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[259/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:187:19: - - 187 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[260/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 -../src/constrain_param.f90:1569:19: - - 1569 | real(wp) :: ddum - | 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] -[261/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 -[262/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constr.f90.o -c ../src/constr.f90 -../src/constr.f90:174:13: - - 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 - | 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: - - 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: - - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] -../src/constr.f90:495:47: - - 495 | & sinphi,cosphi,onenner,thab,thbc,& - | 1 -Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:500:52: - - 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:15: - - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/constr.f90:820:19: - - 820 | & rab,rbc,thab,thbc,valijk,& - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:821:31: - - 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:26: - - 87 | real(wp) phi,valijkl,a1,a2 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/constr.f90:87:29: - - 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 variable ‘thbc’ declared at (1) [-Wunused-variable] -../src/constr.f90:580:52: - - 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz - | 1 -Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:27: - - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1000:32: - - 1000 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:27: - - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1032:32: - - 1032 | & vecnorm,rkjn,rljn,rnn,rvn - | 1 -Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -../src/constr.f90:1198:80: - - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:16: - - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ij’ was declared here -../src/constr.f90:1198:80: - - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:26: - - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2ik’ was declared here -../src/constr.f90:1198:80: - - 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk - | ^ -Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] -../src/constr.f90:1184:21: - - 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) - | ^ -note: ‘d2jk’ was declared here -[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:203:32: - - 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:182:27: - - 182 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:107:19: - - 107 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:33:41: - - 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:47:19: - - 47 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 +[263/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o -c ../src/iff/iff_energy.f90 ../src/iff/iff_energy.f90:979:63: 979 | real(wp) :: rr, av, sig, displ(6), e, r1(3), r2(3), dr(3), c2(3, n2), c6i @@ -7912,7 +7607,512 @@ 83 | real(wp),allocatable :: rab_solu_solv(:,:) | ^ note: ‘rab_solu_solv.dim[1].ubound’ was declared here -[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f +[264/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_header.f90.o -c ../src/header.f90 +[265/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 +../src/constrain_param.f90:1569:19: + + 1569 | real(wp) :: ddum + | 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] +[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_constr.f90.o -c ../src/constr.f90 +../src/constr.f90:174:13: + + 174 | real(wp)c1,phi0,phi,dphi1,x1cos,x1sin,dij,valijkl,ff,dum1,dum2 + | 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: + + 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: + + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thab’ declared at (1) [-Wunused-variable] +../src/constr.f90:495:47: + + 495 | & sinphi,cosphi,onenner,thab,thbc,& + | 1 +Warning: Unused variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:500:52: + + 500 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:15: + + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/constr.f90:820:19: + + 820 | & rab,rbc,thab,thbc,valijk,& + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:821:31: + + 821 | & vecnorm,nan,nbn,rcn,snanb,deter,pi,test,& + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:26: + + 87 | real(wp) phi,valijkl,a1,a2 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/constr.f90:87:29: + + 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 variable ‘thbc’ declared at (1) [-Wunused-variable] +../src/constr.f90:580:52: + + 580 | & xyz(3,nat),phi,vecnorm,nenner,eps,vz + | 1 +Warning: Unused variable ‘vz’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:27: + + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1000:32: + + 1000 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:27: + + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rkjn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1032:32: + + 1032 | & vecnorm,rkjn,rljn,rnn,rvn + | 1 +Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] +../src/constr.f90:1198:80: + + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ij’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:16: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ij’ was declared here +../src/constr.f90:1198:80: + + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2ik’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:26: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2ik’ was declared here +../src/constr.f90:1198:80: + + 1198 | temp = 0.5d0 * (d2ij+d2jk-d2ik) / xy ! the angle is between side dij and djk + | ^ +Warning: ‘d2jk’ may be used uninitialized [-Wmaybe-uninitialized] +../src/constr.f90:1184:21: + + 1184 | real(wp) d2ij,d2jk,d2ik,xy,temp,trV(3),trV2(3) + | ^ +note: ‘d2jk’ was declared here +[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 +../src/ptb/calculator.F90:185:45: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:17: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:27: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:41: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:40: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:57: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:66: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:185:30: + + 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:186:34: + + 186 | & energy, gradient, sigma, hlgap, results) + | 1 +Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] +../src/ptb/calculator.F90:110:57: + + 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] +../src/ptb/calculator.F90:124:22: + + 124 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:125:24: + + 125 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:122:47: + + 122 | character(len=:), allocatable :: filename + | 1 +Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:123:20: + + 123 | integer :: ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/ptb/calculator.F90:110:41: + + 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) + | 1 +Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] +[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:203:32: + + 203 | subroutine write_restart_gff(env,fname,nat,version,topo,neigh) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:182:27: + + 182 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:107:19: + + 107 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:33:41: + + 33 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:47:19: + + 47 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -8608,120 +8808,154 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[266/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 -../src/pocketscan.f90:120:30: +[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: - 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: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:361:25: - 243 | integer i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:234:30: + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: - 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: + 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: - 32 | character*2 dummy - | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/pocketscan.f90:28:22: + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: - 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -[267/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -../src/type/calculator.f90:179:66: + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: - 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: + 298 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[0]’ was declared here -../src/type/calculator.f90:180:66: + 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: - 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: + 202 | real(wp) :: dum(10),edum + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[3]’ was declared here -../src/type/calculator.f90:181:66: + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +../src/extern/turbomole.f90:562:40: - 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: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:46: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[4]’ was declared here -../src/type/calculator.f90:182:66: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:76: - 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: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:23: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[6]’ was declared here -../src/type/calculator.f90:183:66: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:562:52: - 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: + 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:36: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[7]’ was declared here -../src/type/calculator.f90:184:66: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:547:25: - 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: + 547 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:469:32: - 141 | real(wp) :: alphal(3, 3), alphar(3, 3) - | ^ -note: ‘alphar[8]’ was declared here -[268/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:35: - 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: + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:469:38: - 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: + 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) + | 1 +Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:212:26: - 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) + 212 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:180:88: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:46: + + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) | 1 -Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] -../src/single.f90:43:24: +Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:180:52: - 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: + 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) + | 1 +Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:112:19: - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[269/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 + 112 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:116:19: + + 116 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:113:25: + + 113 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/turbomole.f90:85:63: + + 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/turbomole.f90:504:6: + + 504 | if(nl.lt.2)then + | ^ +Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/turbomole.f90:467:26: + + 467 | integer n, iunit, i, nl, j, nn + | ^ +note: ‘nl’ was declared here +[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 ../src/main/geometry.f90:131:16: 131 | integer :: i,j,k,l,m @@ -8802,7 +9036,7 @@ 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[270/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 +[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2636:19: 2636 | real(wp) :: ddum @@ -9168,152 +9402,253 @@ 437 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[271/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_vertical.f90.o -c ../src/vertical.f90 -[272/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o -c ../src/ptb/calculator.F90 -../src/ptb/calculator.F90:185:45: +[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +../src/pocketscan.f90:120:30: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:17: + 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: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘energy’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:27: + 243 | integer i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:234:30: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘gradient’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:41: + 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: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘hlgap’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:40: + 32 | character*2 dummy + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/pocketscan.f90:28:22: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 28 | integer n,at(n),i,j,k,ios,ierr,npath,nout + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: + + 286 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:281:40: + + 281 | character(len=:),allocatable :: wfile | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:57: +Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘printlevel’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:66: + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 +../src/dynamic.f90:895:0: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:185:30: + 895 | integer function irand(n) +Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] +../src/dynamic.f90:805:3: - 185 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:186:34: + 805 | 20 call ekinet(n,velo,mass,edum) + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/dynamic.f90:899:9: - 186 | & energy, gradient, sigma, hlgap, results) - | 1 -Warning: Dummy argument ‘sigma’ at (1) was declared INTENT(OUT) but was not set [-Wunused-dummy-argument] -../src/ptb/calculator.F90:110:57: + 899 | irand=n*x + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:249:10: - 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘accuracy’ at (1) [-Wunused-dummy-argument] -../src/ptb/calculator.F90:124:22: + 249 | cdump0=set%dump_md/set%tstep_md ! scoord + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:250:12: - 124 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:125:24: + 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:273:8: - 125 | logical :: exitRun + 273 | nmax=tmax*1000/tstep0 + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:274:24: + + 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:122:47: +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/dynamic.f90:897:14: - 122 | character(len=:), allocatable :: filename + 897 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:862:35: + + 862 | integer, allocatable :: iseed(:) + | 1 +Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:861:14: + + 861 | integer i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:858:14: + + 858 | real x,ranf + | 1 +Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:835:40: + + 835 | character(len=:),allocatable :: fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:787:23: + + 787 | integer iat(n),nh,i,j + | 1 +Warning: Unused variable ‘nh’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:732:26: + + 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/dynamic.f90:180:38: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:32: + + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:47: + + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt | 1 -Warning: Unused variable ‘filename’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:123:20: +Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:177:40: - 123 | integer :: ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/ptb/calculator.F90:110:41: + 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt + | 1 +Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:49: - 110 | subroutine newPTBCalculator(env, struc, calc, accuracy) - | 1 -Warning: Unused dummy argument ‘struc’ at (1) [-Wunused-dummy-argument] -[273/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 -../src/coulomb/klopmanohno.f90:198:21: + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:18: - 198 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[274/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[275/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 -../src/rdcoord2.f90:286:20: + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:24: - 286 | logical :: exist - | 1 + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + | 1 +Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:17: + + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:202:19: + + 202 | logical :: exist + | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:281:40: +../src/dynamic.f90:200:40: - 281 | character(len=:),allocatable :: wfile + 200 | character(len=:),allocatable :: fname | 1 -Warning: Unused variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:28: - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[276/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:58: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:22: - 361 | subroutine writeInfo(self, unit, mol) + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:34: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:31: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:25: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:37: - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:182:59: + + 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + | 1 +Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:184:42: + + 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:297:19: +Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:175:19: - 297 | integer :: i,ich + 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:193:36: - 301 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: + 193 | real(wp),allocatable :: tmpx(:,:) + | 1 +Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:180:42: - 298 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: + 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) + | 1 +Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:178:37: - 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: + 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/dynamic.f90:633:15: - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.dim[1].stride’ was declared here +../src/dynamic.f90:633:15: + + 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes + | ^ +Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] +../src/dynamic.f90:196:38: + + 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) + | ^ +note: ‘intgeo.offset’ was declared here [277/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_docking_set_module.f90.o -c ../src/docking/set_module.f90 ../src/docking/set_module.f90:331:22: @@ -9491,115 +9826,67 @@ 504 | real(wp) :: XI2, XJ2, XL2, YI2, YJ2, YL2, ZI2, ZJ2, ZL2 | ^ note: ‘xl2’ was declared here -[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 -../src/extern/turbomole.f90:562:40: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:46: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:76: +[279/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +../src/coulomb/gaussian.f90:145:21: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:23: + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +../src/extern/driver.f90:271:23: - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + 271 | subroutine checkExe(env,name,prog) | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:562:52: - - 562 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:36: +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:255:36: - 547 | subroutine writeInfo(self, unit, mol) + 255 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:547:25: +../src/extern/driver.f90:255:25: - 547 | subroutine writeInfo(self, unit, mol) + 255 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:469:32: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘x’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:35: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘y’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:469:38: - - 469 | real(wp) g(3,n), e, xx(10), x, y, z, xyz(3,n) - | 1 -Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:212:26: - - 212 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:180:88: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘lsolv’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:46: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nel’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:180:52: - - 180 | subroutine external_turbomole(env,n,at,xyz,nel,nopen,extcode,extmode,grd,eel,g,dip,lsolv,chrg,uhf) - | 1 -Warning: Unused dummy argument ‘nopen’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:112:19: - - 112 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:116:19: +../src/extern/driver.f90:75:42: - 116 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:113:25: + 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: - 113 | integer :: mode_sp_run = 1 + 115 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/turbomole.f90:85:63: +../src/extern/driver.f90:75:63: - 85 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/turbomole.f90:504:6: +../src/extern/driver.f90:59:40: - 504 | if(nl.lt.2)then - | ^ -Warning: ‘nl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/turbomole.f90:467:26: + 59 | subroutine newDriverCalculator(self, env, ext) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/extern/driver.f90:161:71: - 467 | integer n, iunit, i, nl, j, nn - | ^ -note: ‘nl’ was declared here -[280/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: + 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) + | ^ +Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] +../src/extern/driver.f90:268:24: - 145 | logical :: exitRun + 268 | end subroutine writeInfo + | ^ +note: ‘.extension’ was declared here +[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o -c ../src/coulomb/klopmanohno.f90 +../src/coulomb/klopmanohno.f90:198:21: + + 198 | logical :: exitRun | 1 Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[281/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[282/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 +[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_json.F90.o -c ../src/main/json.F90 ../src/main/json.F90:591:28: 591 | (ijson, mol, wfx, calc, sccres, freqres) @@ -9655,7 +9942,88 @@ 258 | subroutine write_json_ptb_wavefunction(ijson, wfn) | ^ Warning: ‘write_json_ptb_wavefunction’ defined but not used [-Wunused-function] -[283/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:741:36: + + 741 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:40: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:691:17: + + 691 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:694:39: + + 694 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:670:46: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:76: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:670:52: + + 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:561:42: + + 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:600:19: + + 600 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:604:19: + + 604 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:601:25: + + 601 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:561:63: + + 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:465:17: + + 465 | integer :: i,j,err, err2 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:469:39: + + 469 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:319:20: + + 319 | 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] +[286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 ../src/eeq_model.f90:1078:18: 1078 | real(wp) :: arg,tmp,dtmp @@ -9931,258 +10299,404 @@ 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp | 1 Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[284/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 -../src/extern/driver.f90:271:23: +[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hessian.F90.o -c ../src/hessian.F90 +../src/hessian.F90:574:43: - 271 | subroutine checkExe(env,name,prog) - | 1 + 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/extern/driver.f90:255:36: +../src/hessian.F90:574:19: - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:255:25: + 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: - 255 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:75:42: + 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: - 75 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 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 dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:115:25: +Warning: Unused variable ‘dumi’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:19: - 115 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/driver.f90:75:63: + 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: - 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: + 73 | real(wp) :: ebias + | 1 +Warning: Unused variable ‘ebias’ declared at (1) [-Wunused-variable] +../src/hessian.F90:72:18: - 59 | subroutine newDriverCalculator(self, env, ext) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/extern/driver.f90:161:71: + 72 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/hessian.F90:120:17: - 161 | call generateFileName(tmpname, 'xtbdriver', extension, mol%ftype) - | ^ -Warning: ‘.extension’ may be used uninitialized [-Wmaybe-uninitialized] -../src/extern/driver.f90:268:24: + 120 | integer :: err + | 1 +Warning: Unused variable ‘err’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:15: - 268 | end subroutine writeInfo - | ^ -note: ‘.extension’ was declared here -[285/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 -../src/dynamic.f90:895:0: + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:33:28: - 895 | integer function irand(n) -Warning: ‘irand’ declared at (1) may shadow the intrinsic of the same name. In order to call the intrinsic, explicit INTRINSIC declarations may be required. [-Wintrinsic-shadow] -../src/dynamic.f90:805:3: + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘etot’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:118:16: - 805 | 20 call ekinet(n,velo,mass,edum) - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/dynamic.f90:899:9: + 118 | logical :: ex,rd + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/hessian.F90:121:46: - 899 | irand=n*x - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:249:10: + 121 | character(len=:),allocatable :: hname,fname + | 1 +Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:31: - 249 | cdump0=set%dump_md/set%tstep_md ! scoord - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:250:12: + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘gr’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:85:59: - 250 | dumpstep=set%dump_md2/set%tstep_md ! xyz - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:273:8: + 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: - 273 | nmax=tmax*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:274:24: + 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: - 274 | if(gmd.or.equi) nmax=maxtime*1000/tstep0 - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/dynamic.f90:897:14: + 119 | integer :: ich ! file handle + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/hessian.F90:89:33: - 897 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:862:35: + 89 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘lowmode’ declared at (1) [-Wunused-variable] +../src/hessian.F90:33:23: - 862 | integer, allocatable :: iseed(:) - | 1 -Warning: Unused variable ‘iseed’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:861:14: + 33 | & egap,et,maxiter,etot,gr,sr,res) + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/hessian.F90:95:20: - 861 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:858:14: + 95 | !$ integer :: nproc + | 1 +Warning: Unused variable ‘nproc’ declared at (1) [-Wunused-variable] +../src/hessian.F90:89:20: - 858 | real x,ranf - | 1 -Warning: Unused variable ‘ranf’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:835:40: + 89 | integer :: nread,kend,lowmode + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/hessian.F90:88:59: - 835 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:787:23: + 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: - 787 | integer iat(n),nh,i,j + 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 ‘nh’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:732:26: +Warning: Unused variable ‘trpol’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:26: - 732 | subroutine blocksd(n,nbl,ebl,tbl,esd,tsd) + 85 | real(wp) :: dumj,acc,w0,w1,step2,aa,bb,cc,scalh,hof,h298 | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/dynamic.f90:180:38: +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/hessian.F90:85:29: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘b0’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:32: + 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: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘be’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:47: + 84 | real(wp) :: rij(3),step,zpve,t1,t0,dumi,dum,xsum + | 1 +Warning: Unused variable ‘zpve’ declared at (1) [-Wunused-variable] +[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +../src/model_hessian.f90:2215:4: - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘cma’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:177:40: + 2215 | 777 Do kAtom = 1, nAtoms + | 1 +Warning: Label 777 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2650:3: - 177 | real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt - | 1 -Warning: Unused variable ‘dav’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:49: + 2650 | 444 Continue + | 1 +Warning: Label 444 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2502:3: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘dip’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:18: + 2502 | 20 Continue + | 1 +Warning: Label 20 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2279:3: - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:24: + 2279 | 10 Continue + | 1 +Warning: Label 10 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:2282:2: - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr - | 1 -Warning: Unused variable ‘eel1’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:17: + 2282 | 5 Continue + | 1 +Warning: Label 5 at (1) defined but not used [-Wunused-label] +../src/model_hessian.f90:1817:17: - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum + 1817 | real(wp) :: es,expterm,erfterm | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:202:19: +Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1790:45: - 202 | logical :: exist + 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES + | 1 +Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1818:19: + + 1818 | real(wp) :: htmp,rxr(3,3) | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:200:40: +Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1812:22: - 200 | character(len=:),allocatable :: fname - | 1 -Warning: Unused variable ‘fname’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:28: + 1812 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1816:21: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:58: + 1816 | real(wp) :: lambda + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:21: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ibin’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:22: + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1819:24: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:34: + 1819 | real(wp) :: rcovij,rr + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1832:34: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin + 1832 | real(wp),allocatable :: temp(:) | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:31: +Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1815:27: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:25: + 1815 | real(wp) :: arg,arg2,tmp,dtmp + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1589:21: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:37: + 1589 | real(wp) :: rij(3),rij1,brij(3,2) + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1590:21: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:182:59: + 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1591:21: - 182 | logical :: ex,thermostat,restart,confdump,equi,gmd,ldum - | 1 -Warning: Unused variable ‘ldum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:184:42: + 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1325:19: - 184 | integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin - | 1 -Warning: Unused variable ‘ndum’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:175:19: + 1325 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1194:19: - 175 | real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr + 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:193:36: +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:1193:35: - 193 | real(wp),allocatable :: tmpx(:,:) - | 1 -Warning: Unused variable ‘tmpx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:180:42: + 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:979:20: - 180 | real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3) - | 1 -Warning: Unused variable ‘tor’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:178:37: + 979 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:593:19: - 178 | real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/dynamic.f90:633:15: + 593 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:19: - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.dim[1].stride’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:24: - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.dim[1].stride’ was declared here -../src/dynamic.f90:633:15: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:29: - 633 | if(tors(j)-intgeo(3,j).gt.pi)intgeo(3,j)=intgeo(3,j)+2.d0*pi ! check 0/180 torsion changes - | ^ -Warning: ‘intgeo.offset’ may be used uninitialized [-Wmaybe-uninitialized] -../src/dynamic.f90:196:38: + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:587:34: - 196 | real(wp),allocatable :: intgeo(:,:),intgeo0(:,:) - | ^ -note: ‘intgeo.offset’ was declared here -[286/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 + 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc + | 1 +Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:469:30: + + 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij + | 1 +Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:470:30: + + 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk + | 1 +Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:471:30: + + 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl + | 1 +Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:473:19: + + 473 | real(wp) :: beta,tij,tau + | 1 +Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:472:35: + + 472 | real(wp) :: cosfi2,cosfi3,cosfi4 + | 1 +Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:264:20: + + 264 | real(wp) :: alpha + | 1 +Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:3155:38: + + 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) + | 1 +Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] +../src/model_hessian.f90:2133:21: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2133:27: + + 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2134:24: + + 2134 | & vdw(3,3), dr(3) + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:18: + + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:2135:24: + + 2135 | integer kxyz, lxyz + | 1 +Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] +../src/model_hessian.f90:494:19: + + 494 | if (ij.le.kl) cycle torsion_lAt + | ^ +Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] +../src/model_hessian.f90:464:34: + + 464 | integer :: i,j,k,l,ic,jc,ij,kl + | ^ +note: ‘kl’ was declared here +[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:2173:23: 2173 | integer i,j,no,nc,iTr @@ -10683,7 +11197,7 @@ 60 | integer ai,aj,nn,im,ncm,l,no, iTr, iTr2, numnbf, numnbm, numnb, idx, idxdum, idxdum2, numctr | ^ note: ‘im’ was declared here -[287/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +[290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 ../src/disp/dftd4.F90:2124:51: 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr @@ -10889,484 +11403,6 @@ 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij | 1 Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[288/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_hessian.F90.o -c ../src/hessian.F90 -../src/hessian.F90:574:43: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/hessian.F90:574:45: - - 574 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/hessian.F90:548:11: - - 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] -[289/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:741:36: - - 741 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:40: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:691:17: - - 691 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:694:39: - - 694 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:670:46: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:76: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘polgrad’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:670:52: - - 670 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad, polgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:561:42: - - 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:600:19: - - 600 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:604:19: - - 604 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:601:25: - - 601 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:561:63: - - 561 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:465:17: - - 465 | integer :: i,j,err, err2 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:469:39: - - 469 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:319:20: - - 319 | 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] -[290/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 -../src/model_hessian.f90:2215:4: - - 2215 | 777 Do kAtom = 1, nAtoms - | 1 -Warning: Label 777 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2650:3: - - 2650 | 444 Continue - | 1 -Warning: Label 444 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2502:3: - - 2502 | 20 Continue - | 1 -Warning: Label 20 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2279:3: - - 2279 | 10 Continue - | 1 -Warning: Label 10 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:2282:2: - - 2282 | 5 Continue - | 1 -Warning: Label 5 at (1) defined but not used [-Wunused-label] -../src/model_hessian.f90:1817:17: - - 1817 | real(wp) :: es,expterm,erfterm - | 1 -Warning: Unused variable ‘es’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1790:45: - - 1790 | real(wp),allocatable :: hessian(:,:,:,:) ! molecular hessian of IES - | 1 -Warning: Unused variable ‘hessian’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1818:19: - - 1818 | real(wp) :: htmp,rxr(3,3) - | 1 -Warning: Unused variable ‘htmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1812:22: - - 1812 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1816:21: - - 1816 | real(wp) :: lambda - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:21: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rcovij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1819:24: - - 1819 | real(wp) :: rcovij,rr - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1832:34: - - 1832 | real(wp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1815:27: - - 1815 | real(wp) :: arg,arg2,tmp,dtmp - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1589:21: - - 1589 | real(wp) :: rij(3),rij1,brij(3,2) - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1590:21: - - 1590 | real(wp) :: rjk(3),rjk1,brjk(3,2) - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1591:21: - - 1591 | real(wp) :: rkl(3),rkl1,brkl(3,2) - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1325:19: - - 1325 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1194:19: - - 1194 | real(wp) :: beta,tij,tau,dum(3,4,3,4) - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:1193:35: - - 1193 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:979:20: - - 979 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:593:19: - - 593 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:19: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘ir’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:24: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘jr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:29: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘kr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:587:34: - - 587 | integer :: i,ir,j,jr,k,kr,l,lr,ic,jc - | 1 -Warning: Unused variable ‘lr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:469:30: - - 469 | real(wp) :: rij(3),rij0,aij,rij2,d0ij,gij - | 1 -Warning: Unused variable ‘aij’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:470:30: - - 470 | real(wp) :: rjk(3),rjk0,ajk,rjk2,d0jk,gjk - | 1 -Warning: Unused variable ‘ajk’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:471:30: - - 471 | real(wp) :: rkl(3),rkl0,akl,rkl2,d0kl,gkl - | 1 -Warning: Unused variable ‘akl’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:473:19: - - 473 | real(wp) :: beta,tij,tau - | 1 -Warning: Unused variable ‘beta’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:472:35: - - 472 | real(wp) :: cosfi2,cosfi3,cosfi4 - | 1 -Warning: Unused variable ‘cosfi4’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:264:20: - - 264 | real(wp) :: alpha - | 1 -Warning: Unused variable ‘alpha’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:3155:38: - - 3155 | subroutine getqqxy(dx,dy,qq,c6,r,r2,r3,rpa,r02,d2) - | 1 -Warning: Unused dummy argument ‘r’ at (1) [-Wunused-dummy-argument] -../src/model_hessian.f90:2133:21: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘alphavdw’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2133:27: - - 2133 | real*8 alphavdw, damp, c6(100), c6k, c6l, c66, vander(100), & - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2134:24: - - 2134 | & vdw(3,3), dr(3) - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:18: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘kxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:2135:24: - - 2135 | integer kxyz, lxyz - | 1 -Warning: Unused variable ‘lxyz’ declared at (1) [-Wunused-variable] -../src/model_hessian.f90:494:19: - - 494 | if (ij.le.kl) cycle torsion_lAt - | ^ -Warning: ‘kl’ may be used uninitialized [-Wmaybe-uninitialized] -../src/model_hessian.f90:464:34: - - 464 | integer :: i,j,k,l,ic,jc,ij,kl - | ^ -note: ‘kl’ was declared here [291/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 ../src/xtb/dispersion.f90:80:34: @@ -11399,7 +11435,38 @@ 819 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 +[293/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 +../src/xtb/gfn0.f90:792:22: + + 792 | integer :: iZp, iSh + | 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] +[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o -c ../src/iff/iff_ini.f90 ../src/iff/iff_ini.f90:580:14: 580 | iz = zeff(ia) @@ -11530,37 +11597,6 @@ 85 | real(wp) :: aa, bb, cc, avmom, wt, h298, g298, ts298, zp, symn | 1 Warning: Unused variable ‘zp’ declared at (1) [-Wunused-variable] -[294/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o -c ../src/xtb/gfn0.f90 -../src/xtb/gfn0.f90:792:22: - - 792 | integer :: iZp, iSh - | 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] [295/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 ../src/gfn_paramset.f90:60:7: @@ -12489,7 +12525,338 @@ 59 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[303/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 +[303/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +../src/xtb/hamiltonian_gpu.f90:1191:20: + + 1191 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1090:20: + + 1090 | integer ii,jj,m,n + | 1 +Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:62: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:49: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:61: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:35: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:43: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:14: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:17: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:53: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:14: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:38: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:41: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:35: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:44: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:29: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:20: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:47: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:50: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:820:32: + + 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:771:79: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:771:84: + + 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:817:47: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:57: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:48: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:18: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:21: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:37: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:44: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:25: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:34: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:817:43: + + 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre + | 1 +Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:818:30: + + 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) + | 1 +Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:57: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:53: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:48: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:15: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:819:22: + + 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) + | 1 +Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:31: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:37: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:43: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:27: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:30: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:33: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:36: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:816:26: + + 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) + | 1 +Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:16: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:21: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:814:26: + + 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) + | 1 +Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:815:24: + + 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est + | 1 +Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:25: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:241:19: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:242:65: + + 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax + | 1 +Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:237:18: + + 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:199:59: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:199:54: + + 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & + | 1 +Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:241:27: + + 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) + | 1 +Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:238:16: + + 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj + | 1 +Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:90:51: + + 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) + | 1 +Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] +../src/xtb/hamiltonian_gpu.f90:103:30: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:20: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:33: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:101:24: + + 101 | real(wp) :: gama,kab + | 1 +Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:26: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:103:19: + + 103 | real(wp) :: rab2,rab(3),est,gm + | 1 +Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] +../src/xtb/hamiltonian_gpu.f90:1065:19: + + 1065 | subroutine dtrf_gpu(s,li,lj) + | ^ +Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] +[304/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 ../src/xtb/hamiltonian.f90:612:49: 612 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est @@ -13155,337 +13522,6 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here -[304/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 -../src/xtb/hamiltonian_gpu.f90:1191:20: - - 1191 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1090:20: - - 1090 | integer ii,jj,m,n - | 1 -Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:62: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘ab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:49: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:61: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘dda’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:35: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ddc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:43: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:14: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:17: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘f2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:53: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:14: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:38: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:41: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:35: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:44: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘kl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:29: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:20: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:47: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mi’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:50: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:820:32: - - 820 | integer i,j,k,l,m,ii,jj,ll,mm,kk,ki,kj,kl,mi,mj,ij,jshmax - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:771:79: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:771:84: - - 771 | subroutine build_dSDQH0_gpu(nShell, hData, selfEnergy, dSEdcn, intcut, nat, nao, nbf, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:817:47: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘pre’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:57: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘qqa’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:48: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘qqc’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:18: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:21: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:37: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:44: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘r2r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:25: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘ral’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:34: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rar’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:817:43: - - 817 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre - | 1 -Warning: Unused variable ‘rbl’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:818:30: - - 818 | real(wp) dtmp,qtmp,rbr(3,3),r2l(3),r2r(3),qqa(6,6,6,3) - | 1 -Warning: Unused variable ‘rbr’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:57: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:53: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:48: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘s00r’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:15: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘skj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:819:22: - - 819 | real(wp) ss(6,6,3),ddc(3,6,6,3),qqc(6,6,6,3),dda(3,6,6,3) - | 1 -Warning: Unused variable ‘ss’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:31: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:37: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:43: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘step3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:27: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:30: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:33: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:36: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘t4’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:816:26: - - 816 | real(wp) f1,f2,tmp(6,6),rij(3),ri(3),rj(3) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:16: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:21: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:814:26: - - 814 | real(wp) tmp1,tmp2,tmp3,step,step2,step3,s00r,s00l,s00,alpj,gama,t(0:8) - | 1 -Warning: Unused variable ‘tmp3’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:815:24: - - 815 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f,ci,cj,alpi,rij2,ab,est - | 1 -Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:25: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘cj’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:241:19: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:242:65: - - 242 | integer ip,jp,iat,jat,izp,jzp,ish,jsh,icao,jcao,iao,jao,jshmax - | 1 -Warning: Unused variable ‘jshmax’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:237:18: - - 237 | integer i,j,k,l,m,ii,jj,ij,ioff,joff,kk - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:199:59: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nao’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:199:54: - - 199 | subroutine build_SDQH0_gpu(nShell, hData, nat, at, nbf, nao, xyz, trans, selfEnergy, & - | 1 -Warning: Unused dummy argument ‘nbf’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:241:27: - - 241 | real(wp) dtmp(3),qtmp(6),ss(6,6),dd(6,6,3),qq(6,6,6),tmp(6,6),dd2(3,6,6) - | 1 -Warning: Unused variable ‘qtmp’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:238:16: - - 238 | real(wp) thr2,ci,cc,cj,alpi,rab2,ab,est,alpj - | 1 -Warning: Unused variable ‘thr2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:90:51: - - 90 | pure subroutine build_dsdq_ints_gpu(a,b,c,alpi,alpj,t,e,la,lb,v,g) - | 1 -Warning: Unused dummy argument ‘alpj’ at (1) [-Wunused-dummy-argument] -../src/xtb/hamiltonian_gpu.f90:103:30: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:20: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘gama’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:33: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘gm’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:101:24: - - 101 | real(wp) :: gama,kab - | 1 -Warning: Unused variable ‘kab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:26: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:103:19: - - 103 | real(wp) :: rab2,rab(3),est,gm - | 1 -Warning: Unused variable ‘rab2’ declared at (1) [-Wunused-variable] -../src/xtb/hamiltonian_gpu.f90:1065:19: - - 1065 | subroutine dtrf_gpu(s,li,lj) - | ^ -Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] [305/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1412:32: @@ -13844,467 +13880,7 @@ 78 | subroutine get_jab(env, tblite, mol, fragment, dipro) | 1 Warning: Unused dummy argument ‘tblite’ at (1) [-Wunused-dummy-argument] -[308/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 -../src/scf_module.F90:65:36: - - 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] -[309/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +[308/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2033:12: 2033 | A4=Amat @@ -15862,6 +15438,466 @@ 175 | integer i,j,k,l,m,ij,nd3,iTr,iTri,iTrj,iTrk,iTrl,iTrDum,wscAt,atnb,inb,nbb | ^ note: ‘atnb’ was declared here +[309/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 +../src/scf_module.F90:65:36: + + 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] [310/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 ../src/peeq_module.f90:1516:27: @@ -17699,7 +17735,8 @@ note: ‘chrg_model’ was declared here [321/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_setup.f90.o -c ../src/main/setup.f90 [322/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_main_defaults.f90.o -c ../src/main/defaults.f90 -[323/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 +[323/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 +[324/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o -c ../src/iff/iff_prepare.f90 ../src/iff/iff_prepare.f90:150:41: 150 | if (uhf(1) /= 0.0_wp) mol%uhf = uhf(1) @@ -17745,7 +17782,6 @@ 122 | logical :: newdisp_tmp | ^ note: ‘newdisp_tmp’ was declared here -[324/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_calculator.f90.o -c ../src/api/calculator.f90 [325/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_api_interface.f90.o -c ../src/api/interface.f90 [326/348] gfortran -Ilibxtb.so.6.7.1.p -I. -I.. -I../include -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -fcf-protection -fPIC -pthread -fopenmp -DWITH_TBLITE=0 -DWITH_CPCMX=0 -Jlibxtb.so.6.7.1.p -o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o -c ../src/relaxation_engine.f90 ../src/relaxation_engine.f90:1003:24: @@ -18657,13 +18693,19 @@ 170 | real(wp), allocatable :: xyz_pocket(:, :, :) | ^ note: ‘xyz_pocket.offset’ was declared here -[336/348] gfortran -o libxtb.so.6.7.1 libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o libxtb.so.6.7.1.p/src_api_interface.f90.o libxtb.so.6.7.1.p/src_api_results.f90.o libxtb.so.6.7.1.p/src_api_utils.f90.o libxtb.so.6.7.1.p/src_api_version.f90.o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o libxtb.so.6.7.1.p/src_dipro_version.f90.o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o libxtb.so.6.7.1.p/src_dipro_output.f90.o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.1.p/src_disp_dftd3.f.o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.1.p/src_disp_encharges.f90.o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.1.p/src_io_reader.f90.o libxtb.so.6.7.1.p/src_io_writer.f90.o libxtb.so.6.7.1.p/src_iff_calculator.f90.o libxtb.so.6.7.1.p/src_iff_data.f90.o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.1.p/src_main_defaults.f90.o libxtb.so.6.7.1.p/src_main_geometry.f90.o libxtb.so.6.7.1.p/src_main_json.F90.o libxtb.so.6.7.1.p/src_main_property.F90.o libxtb.so.6.7.1.p/src_main_setup.f90.o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o libxtb.so.6.7.1.p/src_mctc_convert.f90.o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o libxtb.so.6.7.1.p/src_mctc_io.f90.o libxtb.so.6.7.1.p/src_mctc_math.f90.o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o libxtb.so.6.7.1.p/src_mctc_resize.f90.o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o libxtb.so.6.7.1.p/src_mctc_search.f90.o libxtb.so.6.7.1.p/src_mctc_sort.f90.o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o libxtb.so.6.7.1.p/src_mctc_systools.F90.o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o libxtb.so.6.7.1.p/src_mctc_version.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o libxtb.so.6.7.1.p/src_mctc_blas.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.1.p/src_mctc_error.f90.o libxtb.so.6.7.1.p/src_mctc_signal.c.o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o libxtb.so.6.7.1.p/src_param_paulingen.f90.o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o libxtb.so.6.7.1.p/src_ptb_param.F90.o libxtb.so.6.7.1.p/src_ptb_data.f90.o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o libxtb.so.6.7.1.p/src_locmode.f90.o libxtb.so.6.7.1.p/src_lopt.f90.o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o libxtb.so.6.7.1.p/src_makel.f90.o libxtb.so.6.7.1.p/src_matinv.f90.o libxtb.so.6.7.1.p/src_mdoptim.f90.o libxtb.so.6.7.1.p/src_metadynamic.f90.o libxtb.so.6.7.1.p/src_modef.f90.o libxtb.so.6.7.1.p/src_model_hessian.f90.o libxtb.so.6.7.1.p/src_neighbor.f90.o libxtb.so.6.7.1.p/src_onetri.f90.o libxtb.so.6.7.1.p/src_oniom.f90.o libxtb.so.6.7.1.p/src_optimizer.f90.o libxtb.so.6.7.1.p/src_pbc.f90.o libxtb.so.6.7.1.p/src_pbc_tools.f90.o libxtb.so.6.7.1.p/src_peeq_module.f90.o libxtb.so.6.7.1.p/src_pocketscan.f90.o libxtb.so.6.7.1.p/src_pqn.f90.o libxtb.so.6.7.1.p/src_printmold.f90.o libxtb.so.6.7.1.p/src_printout.f90.o libxtb.so.6.7.1.p/src_prmat.f90.o libxtb.so.6.7.1.p/src_pseudodiag.f90.o libxtb.so.6.7.1.p/src_qpot.f90.o libxtb.so.6.7.1.p/src_qsort.f90.o libxtb.so.6.7.1.p/src_rdcoord2.f90.o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o libxtb.so.6.7.1.p/src_readin.f90.o libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -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 -[337/348] rm -f libxtb.a && gcc-ar csrD 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libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o 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libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o libxtb.so.6.7.1.p/src_locmode.f90.o libxtb.so.6.7.1.p/src_lopt.f90.o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o libxtb.so.6.7.1.p/src_makel.f90.o libxtb.so.6.7.1.p/src_matinv.f90.o libxtb.so.6.7.1.p/src_mdoptim.f90.o libxtb.so.6.7.1.p/src_metadynamic.f90.o libxtb.so.6.7.1.p/src_modef.f90.o libxtb.so.6.7.1.p/src_model_hessian.f90.o libxtb.so.6.7.1.p/src_neighbor.f90.o libxtb.so.6.7.1.p/src_onetri.f90.o libxtb.so.6.7.1.p/src_oniom.f90.o libxtb.so.6.7.1.p/src_optimizer.f90.o libxtb.so.6.7.1.p/src_pbc.f90.o libxtb.so.6.7.1.p/src_pbc_tools.f90.o libxtb.so.6.7.1.p/src_peeq_module.f90.o libxtb.so.6.7.1.p/src_pocketscan.f90.o libxtb.so.6.7.1.p/src_pqn.f90.o libxtb.so.6.7.1.p/src_printmold.f90.o libxtb.so.6.7.1.p/src_printout.f90.o libxtb.so.6.7.1.p/src_prmat.f90.o libxtb.so.6.7.1.p/src_pseudodiag.f90.o libxtb.so.6.7.1.p/src_qpot.f90.o libxtb.so.6.7.1.p/src_qsort.f90.o libxtb.so.6.7.1.p/src_rdcoord2.f90.o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o libxtb.so.6.7.1.p/src_readin.f90.o libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -[338/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 +[336/348] rm -f libxtb.a && gcc-ar csrD libxtb.a libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o libxtb.so.6.7.1.p/src_api_interface.f90.o libxtb.so.6.7.1.p/src_api_results.f90.o libxtb.so.6.7.1.p/src_api_utils.f90.o libxtb.so.6.7.1.p/src_api_version.f90.o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o libxtb.so.6.7.1.p/src_dipro_version.f90.o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o libxtb.so.6.7.1.p/src_dipro_output.f90.o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.1.p/src_disp_dftd3.f.o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.1.p/src_disp_encharges.f90.o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.1.p/src_io_reader.f90.o libxtb.so.6.7.1.p/src_io_writer.f90.o libxtb.so.6.7.1.p/src_iff_calculator.f90.o libxtb.so.6.7.1.p/src_iff_data.f90.o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.1.p/src_main_defaults.f90.o libxtb.so.6.7.1.p/src_main_geometry.f90.o libxtb.so.6.7.1.p/src_main_json.F90.o libxtb.so.6.7.1.p/src_main_property.F90.o libxtb.so.6.7.1.p/src_main_setup.f90.o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o libxtb.so.6.7.1.p/src_mctc_convert.f90.o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o libxtb.so.6.7.1.p/src_mctc_io.f90.o libxtb.so.6.7.1.p/src_mctc_math.f90.o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o libxtb.so.6.7.1.p/src_mctc_resize.f90.o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o libxtb.so.6.7.1.p/src_mctc_search.f90.o libxtb.so.6.7.1.p/src_mctc_sort.f90.o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o libxtb.so.6.7.1.p/src_mctc_systools.F90.o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o libxtb.so.6.7.1.p/src_mctc_version.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o libxtb.so.6.7.1.p/src_mctc_blas.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.1.p/src_mctc_error.f90.o libxtb.so.6.7.1.p/src_mctc_signal.c.o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o libxtb.so.6.7.1.p/src_param_paulingen.f90.o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o libxtb.so.6.7.1.p/src_ptb_param.F90.o libxtb.so.6.7.1.p/src_ptb_data.f90.o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o libxtb.so.6.7.1.p/src_locmode.f90.o libxtb.so.6.7.1.p/src_lopt.f90.o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o libxtb.so.6.7.1.p/src_makel.f90.o libxtb.so.6.7.1.p/src_matinv.f90.o libxtb.so.6.7.1.p/src_mdoptim.f90.o libxtb.so.6.7.1.p/src_metadynamic.f90.o libxtb.so.6.7.1.p/src_modef.f90.o libxtb.so.6.7.1.p/src_model_hessian.f90.o libxtb.so.6.7.1.p/src_neighbor.f90.o libxtb.so.6.7.1.p/src_onetri.f90.o libxtb.so.6.7.1.p/src_oniom.f90.o libxtb.so.6.7.1.p/src_optimizer.f90.o libxtb.so.6.7.1.p/src_pbc.f90.o libxtb.so.6.7.1.p/src_pbc_tools.f90.o libxtb.so.6.7.1.p/src_peeq_module.f90.o libxtb.so.6.7.1.p/src_pocketscan.f90.o libxtb.so.6.7.1.p/src_pqn.f90.o libxtb.so.6.7.1.p/src_printmold.f90.o libxtb.so.6.7.1.p/src_printout.f90.o libxtb.so.6.7.1.p/src_prmat.f90.o libxtb.so.6.7.1.p/src_pseudodiag.f90.o libxtb.so.6.7.1.p/src_qpot.f90.o libxtb.so.6.7.1.p/src_qsort.f90.o libxtb.so.6.7.1.p/src_rdcoord2.f90.o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o libxtb.so.6.7.1.p/src_readin.f90.o libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o +[337/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 +[338/348] gfortran -o libxtb.so.6.7.1 libxtb.so.6.7.1.p/src_api_calculator.f90.o libxtb.so.6.7.1.p/src_api_environment.f90.o libxtb.so.6.7.1.p/src_api_molecule.f90.o libxtb.so.6.7.1.p/src_api_interface.f90.o libxtb.so.6.7.1.p/src_api_results.f90.o libxtb.so.6.7.1.p/src_api_utils.f90.o libxtb.so.6.7.1.p/src_api_version.f90.o libxtb.so.6.7.1.p/src_coulomb_ewald.f90.o libxtb.so.6.7.1.p/src_coulomb_gaussian.f90.o libxtb.so.6.7.1.p/src_coulomb_klopmanohno.f90.o libxtb.so.6.7.1.p/src_dipro_bondorder.F90.o libxtb.so.6.7.1.p/src_dipro_fragment.f90.o libxtb.so.6.7.1.p/src_dipro_version.f90.o libxtb.so.6.7.1.p/src_dipro_xtb.F90.o libxtb.so.6.7.1.p/src_dipro_output.f90.o libxtb.so.6.7.1.p/src_disp_coordinationnumber.f90.o libxtb.so.6.7.1.p/src_disp_dftd3.f.o libxtb.so.6.7.1.p/src_disp_dftd3.f90.o libxtb.so.6.7.1.p/src_disp_dftd3_parameters.f90.o libxtb.so.6.7.1.p/src_disp_dftd4.F90.o libxtb.so.6.7.1.p/src_disp_dftd4_parameters.f90.o libxtb.so.6.7.1.p/src_disp_encharges.f90.o libxtb.so.6.7.1.p/src_disp_ncoord.f90.o libxtb.so.6.7.1.p/src_docking_search_nci.f90.o libxtb.so.6.7.1.p/src_docking_param.f90.o libxtb.so.6.7.1.p/src_docking_set_module.f90.o libxtb.so.6.7.1.p/src_extern_driver.f90.o libxtb.so.6.7.1.p/src_extern_mopac.f90.o libxtb.so.6.7.1.p/src_extern_orca.f90.o libxtb.so.6.7.1.p/src_extern_turbomole.f90.o libxtb.so.6.7.1.p/src_freq_io.f90.o libxtb.so.6.7.1.p/src_freq_project.f90.o libxtb.so.6.7.1.p/src_freq_utils.f90.o libxtb.so.6.7.1.p/src_gfnff_calculator.f90.o libxtb.so.6.7.1.p/src_gfnff_data.f90.o libxtb.so.6.7.1.p/src_gfnff_frag_hess.f90.o libxtb.so.6.7.1.p/src_gfnff_gdisp0.f90.o libxtb.so.6.7.1.p/src_gfnff_generator.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_eg.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_ini2.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_param.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_qm.f90.o libxtb.so.6.7.1.p/src_gfnff_gfnff_rab.f.o libxtb.so.6.7.1.p/src_gfnff_gfnff_setup.f90.o libxtb.so.6.7.1.p/src_gfnff_math.f.o libxtb.so.6.7.1.p/src_gfnff_mrec.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbourlist.f90.o libxtb.so.6.7.1.p/src_gfnff_shake_module.f90.o libxtb.so.6.7.1.p/src_gfnff_struc_converter.f90.o libxtb.so.6.7.1.p/src_gfnff_topology.f90.o libxtb.so.6.7.1.p/src_gfnff_neighbor.f90.o libxtb.so.6.7.1.p/src_io_reader_genformat.f90.o libxtb.so.6.7.1.p/src_io_reader_orca.f90.o libxtb.so.6.7.1.p/src_io_reader_turbomole.f90.o libxtb.so.6.7.1.p/src_io_writer_gaussian.f90.o libxtb.so.6.7.1.p/src_io_writer_orca.f90.o libxtb.so.6.7.1.p/src_io_writer_turbomole.f90.o libxtb.so.6.7.1.p/src_io_reader.f90.o libxtb.so.6.7.1.p/src_io_writer.f90.o libxtb.so.6.7.1.p/src_iff_calculator.f90.o libxtb.so.6.7.1.p/src_iff_data.f90.o libxtb.so.6.7.1.p/src_iff_iff_energy.f90.o libxtb.so.6.7.1.p/src_iff_iff_ini.f90.o libxtb.so.6.7.1.p/src_iff_iff_lmo.f90.o libxtb.so.6.7.1.p/src_iff_iff_prepare.f90.o libxtb.so.6.7.1.p/src_main_defaults.f90.o libxtb.so.6.7.1.p/src_main_geometry.f90.o libxtb.so.6.7.1.p/src_main_json.F90.o libxtb.so.6.7.1.p/src_main_property.F90.o libxtb.so.6.7.1.p/src_main_setup.f90.o libxtb.so.6.7.1.p/src_mctc_blas_level1.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level2.F90.o libxtb.so.6.7.1.p/src_mctc_blas_level3.F90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap1.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap2.f90.o libxtb.so.6.7.1.p/src_mctc_blas_wrap3.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_eigensolve.F90.o libxtb.so.6.7.1.p/src_mctc_lapack_geneigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_gst.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_stdeigval.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trf.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_tri.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_trs.f90.o libxtb.so.6.7.1.p/src_mctc_lapack_wrap.f90.o libxtb.so.6.7.1.p/src_mctc_accuracy.f90.o libxtb.so.6.7.1.p/src_mctc_boundaryconditions.f90.o libxtb.so.6.7.1.p/src_mctc_chartools.f90.o libxtb.so.6.7.1.p/src_mctc_convert.f90.o libxtb.so.6.7.1.p/src_mctc_filetypes.f90.o libxtb.so.6.7.1.p/src_mctc_io.f90.o libxtb.so.6.7.1.p/src_mctc_math.f90.o libxtb.so.6.7.1.p/src_mctc_namegen.f90.o libxtb.so.6.7.1.p/src_mctc_resize.f90.o libxtb.so.6.7.1.p/src_mctc_runtypes.f90.o libxtb.so.6.7.1.p/src_mctc_search.f90.o libxtb.so.6.7.1.p/src_mctc_sort.f90.o libxtb.so.6.7.1.p/src_mctc_symbols.f90.o libxtb.so.6.7.1.p/src_mctc_systools.F90.o libxtb.so.6.7.1.p/src_mctc_thresholds.f90.o libxtb.so.6.7.1.p/src_mctc_version.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_global.F90.o libxtb.so.6.7.1.p/src_mctc_mctc_strings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_constants.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_param.f90.o libxtb.so.6.7.1.p/src_mctc_param_atomic_masses.f90.o libxtb.so.6.7.1.p/src_mctc_param_chemical_hardnesses.f90.o libxtb.so.6.7.1.p/src_mctc_param_covalent_radii.f90.o libxtb.so.6.7.1.p/src_mctc_param_electronegativities.f90.o libxtb.so.6.7.1.p/src_mctc_param_pse.f90.o libxtb.so.6.7.1.p/src_mctc_param_r4r2_expectation_values.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_timings.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_filetools.f90.o libxtb.so.6.7.1.p/src_mctc_linalg.f90.o libxtb.so.6.7.1.p/src_mctc_lapack.f90.o libxtb.so.6.7.1.p/src_mctc_blas.f90.o libxtb.so.6.7.1.p/src_mctc_mctc_init.F90.o libxtb.so.6.7.1.p/src_mctc_error.f90.o libxtb.so.6.7.1.p/src_mctc_signal.c.o libxtb.so.6.7.1.p/src_param_atomicmass.f90.o libxtb.so.6.7.1.p/src_param_atomicrad.f90.o libxtb.so.6.7.1.p/src_param_covalentradd3.f90.o libxtb.so.6.7.1.p/src_param_paulingen.f90.o libxtb.so.6.7.1.p/src_param_sqrtzr4r2.f90.o libxtb.so.6.7.1.p/src_param_vdwradd3.f90.o libxtb.so.6.7.1.p/src_param_vdwradcosmo.f90.o libxtb.so.6.7.1.p/src_ptb_calculator.F90.o libxtb.so.6.7.1.p/src_ptb_param.F90.o libxtb.so.6.7.1.p/src_ptb_data.f90.o libxtb.so.6.7.1.p/src_ptb_vdzp.F90.o libxtb.so.6.7.1.p/src_ptb_twostepscf.F90.o libxtb.so.6.7.1.p/src_ptb_integrals.F90.o libxtb.so.6.7.1.p/src_ptb_mmlpopanalysis.F90.o libxtb.so.6.7.1.p/src_ptb_ncoord.F90.o libxtb.so.6.7.1.p/src_ptb_corebasis.F90.o libxtb.so.6.7.1.p/src_ptb_hamiltonian.F90.o libxtb.so.6.7.1.p/src_ptb_guess.F90.o libxtb.so.6.7.1.p/src_ptb_paulixc.F90.o libxtb.so.6.7.1.p/src_ptb_integral_types.F90.o libxtb.so.6.7.1.p/src_ptb_coulomb.F90.o libxtb.so.6.7.1.p/src_ptb_plusu.F90.o libxtb.so.6.7.1.p/src_ptb_property.F90.o libxtb.so.6.7.1.p/src_ptb_response.F90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_core.f90.o libxtb.so.6.7.1.p/src_solv_ddcosmo_solver.f90.o libxtb.so.6.7.1.p/src_solv_born.f90.o libxtb.so.6.7.1.p/src_solv_cm5.f90.o libxtb.so.6.7.1.p/src_solv_cosmo.f90.o libxtb.so.6.7.1.p/src_solv_cpx.F90.o libxtb.so.6.7.1.p/src_solv_gbsa.f90.o libxtb.so.6.7.1.p/src_solv_input.F90.o libxtb.so.6.7.1.p/src_solv_kernel.f90.o libxtb.so.6.7.1.p/src_solv_lebedev.f90.o libxtb.so.6.7.1.p/src_solv_model.f90.o libxtb.so.6.7.1.p/src_solv_sasa.f90.o libxtb.so.6.7.1.p/src_solv_state.f90.o libxtb.so.6.7.1.p/src_solv_ddvolume.f90.o libxtb.so.6.7.1.p/src_tblite_calculator.F90.o libxtb.so.6.7.1.p/src_tblite_restart.F90.o libxtb.so.6.7.1.p/src_tblite_mapping.F90.o libxtb.so.6.7.1.p/src_type_anc.f90.o libxtb.so.6.7.1.p/src_type_atomlist.f90.o libxtb.so.6.7.1.p/src_type_basisset.f90.o libxtb.so.6.7.1.p/src_type_buffer.f90.o libxtb.so.6.7.1.p/src_type_calculator.f90.o libxtb.so.6.7.1.p/src_type_coulomb.f90.o libxtb.so.6.7.1.p/src_type_data.f90.o libxtb.so.6.7.1.p/src_type_dispersion_model.f90.o libxtb.so.6.7.1.p/src_type_environment.f90.o libxtb.so.6.7.1.p/src_type_fragments.f90.o libxtb.so.6.7.1.p/src_type_identitymap.f90.o libxtb.so.6.7.1.p/src_type_iohandler.f90.o libxtb.so.6.7.1.p/src_type_molecule.f90.o libxtb.so.6.7.1.p/src_type_neighbourlist.f90.o libxtb.so.6.7.1.p/src_type_latticepoint.f90.o libxtb.so.6.7.1.p/src_type_options.f90.o libxtb.so.6.7.1.p/src_type_param.f90.o libxtb.so.6.7.1.p/src_type_pcem.f90.o libxtb.so.6.7.1.p/src_type_reader.F90.o libxtb.so.6.7.1.p/src_type_restart.F90.o libxtb.so.6.7.1.p/src_type_setvar.f90.o libxtb.so.6.7.1.p/src_type_solvation.f90.o libxtb.so.6.7.1.p/src_type_timer.f90.o libxtb.so.6.7.1.p/src_type_topology.f90.o libxtb.so.6.7.1.p/src_type_wavefunction.f90.o libxtb.so.6.7.1.p/src_type_wignerseitzcell.f90.o libxtb.so.6.7.1.p/src_type_wsc.f90.o libxtb.so.6.7.1.p/src_type_vendordata.f90.o libxtb.so.6.7.1.p/src_xtb_basisset.f90.o libxtb.so.6.7.1.p/src_xtb_calculator.f90.o libxtb.so.6.7.1.p/src_xtb_coulomb.f90.o libxtb.so.6.7.1.p/src_xtb_data.f90.o libxtb.so.6.7.1.p/src_xtb_dispersion.f90.o libxtb.so.6.7.1.p/src_xtb_eeq.f90.o libxtb.so.6.7.1.p/src_xtb_gfn0.f90.o libxtb.so.6.7.1.p/src_xtb_gfn1.f90.o libxtb.so.6.7.1.p/src_xtb_gfn2.f90.o libxtb.so.6.7.1.p/src_xtb_halogen.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian.f90.o libxtb.so.6.7.1.p/src_xtb_hamiltonian_gpu.f90.o libxtb.so.6.7.1.p/src_xtb_multipole.f90.o libxtb.so.6.7.1.p/src_xtb_repulsion.F90.o libxtb.so.6.7.1.p/src_xtb_thirdorder.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_driver.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_type.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter_cart.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_filter.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_optimizer.f90.o libxtb.so.6.7.1.p/src_lbfgs_anc_lbfgs.f90.o libxtb.so.6.7.1.p/src_aespot.f90.o libxtb.so.6.7.1.p/src_anharmlib.f90.o libxtb.so.6.7.1.p/src_aoparam.f90.o libxtb.so.6.7.1.p/src_approxrab.f90.o libxtb.so.6.7.1.p/src_axis_trafo.f90.o libxtb.so.6.7.1.p/src_basic_geo.f90.o libxtb.so.6.7.1.p/src_bfgs.f90.o libxtb.so.6.7.1.p/src_bias_path.f90.o libxtb.so.6.7.1.p/src_blowsy.f90.o libxtb.so.6.7.1.p/src_broyden.f90.o libxtb.so.6.7.1.p/src_charge_model.f90.o libxtb.so.6.7.1.p/src_coffee.f90.o libxtb.so.6.7.1.p/src_constrain_param.f90.o libxtb.so.6.7.1.p/src_constrain_pot.f90.o libxtb.so.6.7.1.p/src_constr.f90.o libxtb.so.6.7.1.p/src_cqpath.f90.o libxtb.so.6.7.1.p/src_cube.f90.o libxtb.so.6.7.1.p/src_david2.f90.o libxtb.so.6.7.1.p/src_david.f.o libxtb.so.6.7.1.p/src_define.f90.o libxtb.so.6.7.1.p/src_detrotra.f90.o libxtb.so.6.7.1.p/src_dipole.f90.o libxtb.so.6.7.1.p/src_dipro.F90.o libxtb.so.6.7.1.p/src_drsp.f.o libxtb.so.6.7.1.p/src_dtrafo.f90.o libxtb.so.6.7.1.p/src_dynamic.f90.o libxtb.so.6.7.1.p/src_eeq_model.f90.o libxtb.so.6.7.1.p/src_elem.f90.o libxtb.so.6.7.1.p/src_embedding.f90.o libxtb.so.6.7.1.p/src_enso_printout.f90.o libxtb.so.6.7.1.p/src_eqrot.f90.o libxtb.so.6.7.1.p/src_esp.f.o libxtb.so.6.7.1.p/src_expire.f90.o libxtb.so.6.7.1.p/src_features.F90.o libxtb.so.6.7.1.p/src_filetools.F90.o libxtb.so.6.7.1.p/src_fixparam.f90.o libxtb.so.6.7.1.p/src_foden.f90.o libxtb.so.6.7.1.p/src_fragment.f90.o libxtb.so.6.7.1.p/src_generate_wsc.f90.o libxtb.so.6.7.1.p/src_geoopt_driver.f90.o libxtb.so.6.7.1.p/src_geosum.f90.o libxtb.so.6.7.1.p/src_getkopt.f90.o libxtb.so.6.7.1.p/src_getname.f90.o libxtb.so.6.7.1.p/src_getsymnum.f90.o libxtb.so.6.7.1.p/src_gfn0param.f90.o libxtb.so.6.7.1.p/src_gfn_paramset.f90.o libxtb.so.6.7.1.p/src_gfn_prparam.f90.o libxtb.so.6.7.1.p/src_grad_core.f90.o libxtb.so.6.7.1.p/src_header.f90.o libxtb.so.6.7.1.p/src_hessian.F90.o libxtb.so.6.7.1.p/src_hlex.f90.o libxtb.so.6.7.1.p/src_ifind.f90.o libxtb.so.6.7.1.p/src_iniq.f90.o libxtb.so.6.7.1.p/src_intgrad.f90.o libxtb.so.6.7.1.p/src_intmodes.f90.o libxtb.so.6.7.1.p/src_intpack.f90.o libxtb.so.6.7.1.p/src_lidep.f90.o libxtb.so.6.7.1.p/src_lindh.f90.o libxtb.so.6.7.1.p/src_lin.f90.o libxtb.so.6.7.1.p/src_lin_mod.f90.o libxtb.so.6.7.1.p/src_local.f90.o libxtb.so.6.7.1.p/src_locmode.f90.o libxtb.so.6.7.1.p/src_lopt.f90.o libxtb.so.6.7.1.p/src_ls_rmsd.f90.o libxtb.so.6.7.1.p/src_makel.f90.o libxtb.so.6.7.1.p/src_matinv.f90.o libxtb.so.6.7.1.p/src_mdoptim.f90.o libxtb.so.6.7.1.p/src_metadynamic.f90.o libxtb.so.6.7.1.p/src_modef.f90.o libxtb.so.6.7.1.p/src_model_hessian.f90.o libxtb.so.6.7.1.p/src_neighbor.f90.o libxtb.so.6.7.1.p/src_onetri.f90.o libxtb.so.6.7.1.p/src_oniom.f90.o libxtb.so.6.7.1.p/src_optimizer.f90.o libxtb.so.6.7.1.p/src_pbc.f90.o libxtb.so.6.7.1.p/src_pbc_tools.f90.o libxtb.so.6.7.1.p/src_peeq_module.f90.o libxtb.so.6.7.1.p/src_pocketscan.f90.o libxtb.so.6.7.1.p/src_pqn.f90.o libxtb.so.6.7.1.p/src_printmold.f90.o libxtb.so.6.7.1.p/src_printout.f90.o libxtb.so.6.7.1.p/src_prmat.f90.o libxtb.so.6.7.1.p/src_pseudodiag.f90.o libxtb.so.6.7.1.p/src_qpot.f90.o libxtb.so.6.7.1.p/src_qsort.f90.o libxtb.so.6.7.1.p/src_rdcoord2.f90.o libxtb.so.6.7.1.p/src_read_gfn_param.f90.o libxtb.so.6.7.1.p/src_readin.f90.o libxtb.so.6.7.1.p/src_readl2.f90.o libxtb.so.6.7.1.p/src_readl.f90.o libxtb.so.6.7.1.p/src_relaxation_engine.f90.o libxtb.so.6.7.1.p/src_restart.f90.o libxtb.so.6.7.1.p/src_rmrottr.f90.o libxtb.so.6.7.1.p/src_rmsd.f90.o libxtb.so.6.7.1.p/src_scan_driver.f90.o libxtb.so.6.7.1.p/src_scanparam.f90.o libxtb.so.6.7.1.p/src_scc_core.f90.o libxtb.so.6.7.1.p/src_scf_module.F90.o libxtb.so.6.7.1.p/src_screening.f90.o libxtb.so.6.7.1.p/src_set_module.f90.o libxtb.so.6.7.1.p/src_setparam.f90.o libxtb.so.6.7.1.p/src_shake_module.f90.o libxtb.so.6.7.1.p/src_shiftlp.f90.o libxtb.so.6.7.1.p/src_single.f90.o libxtb.so.6.7.1.p/src_slater.f90.o libxtb.so.6.7.1.p/src_sphereparam.f90.o libxtb.so.6.7.1.p/src_spline2.f90.o libxtb.so.6.7.1.p/src_spline3.f90.o libxtb.so.6.7.1.p/src_splitparam.f90.o libxtb.so.6.7.1.p/src_stm.f.o libxtb.so.6.7.1.p/src_surfac.f.o libxtb.so.6.7.1.p/src_thermo.f90.o libxtb.so.6.7.1.p/src_timing.f90.o libxtb.so.6.7.1.p/src_topology.f90.o libxtb.so.6.7.1.p/src_vertical.f90.o libxtb.so.6.7.1.p/src_wrbas.f90.o libxtb.so.6.7.1.p/src_wrgbw.f90.o libxtb.so.6.7.1.p/src_wrmodef.f90.o libxtb.so.6.7.1.p/src_wrmo.f90.o libxtb.so.6.7.1.p/src_xhelp.f90.o libxtb.so.6.7.1.p/src_zmatpr.f90.o libxtb.so.6.7.1.p/symmetry_symmetry.f90.o libxtb.so.6.7.1.p/symmetry_symmetry_i.c.o -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -shared -fPIC -Wl,-soname,libxtb.so.6 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -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 [339/348] 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/14 -L/usr/lib/x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/lib -Wl,--as-needed -Wl,--no-undefined -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -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 [340/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 [341/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 -[342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 +[342/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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] +[343/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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 @@ -18674,12 +18716,6 @@ 149 | character(len=:), allocatable :: flag, sec | 1 Warning: Unused variable ‘sec’ declared at (1) [-Wunused-variable] -[343/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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] [344/348] gfortran -Ixtb.p -I. -I.. -I../include -Ilibxtb.so.6.7.1.p -Ilibxtb.a.p -I/usr/include/x86_64-linux-gnu -I/usr/include/mctc-lib/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/reproducible-path/xtb-6.7.1=. -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: @@ -18960,14 +18996,14 @@ cd man && a2x --doctype manpage --format manpage xtb.1.adoc make[1]: Leaving directory '/build/reproducible-path/xtb-6.7.1' dh_auto_test -O--buildsystem=meson - cd obj-x86_64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=42 meson test --verbose + cd obj-x86_64-linux-gnu && DEB_PYTHON_INSTALL_LAYOUT=deb LC_ALL=C.UTF-8 MESON_TESTTHREADS=40 meson test --verbose ninja: Entering directory `/build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu' ninja: no work to do. 1/1 C API RUNNING ->>> LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 XTBPATH=/build/reproducible-path/xtb-6.7.1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 MALLOC_PERTURB_=238 PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python MESON_TEST_ITERATION=1 /build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu/test/api/xtb_c_test +>>> LD_LIBRARY_PATH=/build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu PYTHONPATH=/build/reproducible-path/xtb-6.7.1/python ASAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1 XTBPATH=/build/reproducible-path/xtb-6.7.1 MSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MESON_TEST_ITERATION=1 UBSAN_OPTIONS=halt_on_error=1:abort_on_error=1:print_summary=1:print_stacktrace=1 MALLOC_PERTURB_=44 /build/reproducible-path/xtb-6.7.1/obj-x86_64-linux-gnu/test/api/xtb_c_test ――――――――――――――――――――――――――――――――――――― ✀ ――――――――――――――――――――――――――――――――――――― Error message is: --1- xtb_api_getEnergy: Energy is not available in results +-1- xtb_api_getEnergy: Energy is not available in resultsÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓÓ ................................................... : SETUP : @@ -19026,14 +19062,14 @@ HL-Gap 0.2572668 Eh 7.0006 eV Fermi-level -0.2713019 Eh -7.3825 eV - SCC (total) 0 d, 0 h, 0 min, 0.180 sec - SCC setup ... 0 min, 0.014 sec ( 7.549%) - Dispersion ... 0 min, 0.008 sec ( 4.640%) - classical contributions ... 0 min, 0.006 sec ( 3.327%) - integral evaluation ... 0 min, 0.011 sec ( 6.357%) - iterations ... 0 min, 0.106 sec ( 59.013%) - molecular gradient ... 0 min, 0.034 sec ( 18.924%) - printout ... 0 min, 0.000 sec ( 0.115%) + SCC (total) 0 d, 0 h, 0 min, 0.208 sec + SCC setup ... 0 min, 0.016 sec ( 7.609%) + Dispersion ... 0 min, 0.006 sec ( 2.771%) + classical contributions ... 0 min, 0.036 sec ( 17.161%) + integral evaluation ... 0 min, 0.011 sec ( 5.491%) + iterations ... 0 min, 0.104 sec ( 49.997%) + molecular gradient ... 0 min, 0.035 sec ( 16.845%) + printout ... 0 min, 0.000 sec ( 0.081%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19083,7 +19119,7 @@ 4 -8.5870326 -0.253142E-04 0.132E-02 6.99 2.9 T 5 -8.5870327 -0.103538E-06 0.167E-03 6.98 22.6 T 6 -8.5870327 -0.267464E-08 0.799E-04 6.98 47.3 T - 7 -8.5870327 -0.420227E-09 0.519E-05 6.98 728.9 T + 7 -8.5870327 -0.420233E-09 0.519E-05 6.98 728.9 T *** convergence criteria satisfied after 7 iterations *** @@ -19108,14 +19144,14 @@ HL-Gap 0.2566845 Eh 6.9847 eV Fermi-level -0.2703598 Eh -7.3569 eV - SCC (total) 0 d, 0 h, 0 min, 0.151 sec - SCC setup ... 0 min, 0.007 sec ( 4.746%) - Dispersion ... 0 min, 0.007 sec ( 4.348%) - classical contributions ... 0 min, 0.005 sec ( 3.408%) - integral evaluation ... 0 min, 0.011 sec ( 7.496%) - iterations ... 0 min, 0.081 sec ( 53.277%) - molecular gradient ... 0 min, 0.040 sec ( 26.528%) - printout ... 0 min, 0.000 sec ( 0.121%) + SCC (total) 0 d, 0 h, 0 min, 0.153 sec + SCC setup ... 0 min, 0.007 sec ( 4.827%) + Dispersion ... 0 min, 0.009 sec ( 6.094%) + classical contributions ... 0 min, 0.004 sec ( 2.418%) + integral evaluation ... 0 min, 0.012 sec ( 7.960%) + iterations ... 0 min, 0.084 sec ( 54.765%) + molecular gradient ... 0 min, 0.036 sec ( 23.785%) + printout ... 0 min, 0.000 sec ( 0.098%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19175,8 +19211,8 @@ 5 -37.1065074 -0.555360E-04 0.745E-03 8.09 2.4 T 6 -37.1065080 -0.645760E-06 0.223E-03 8.08 8.0 T 7 -37.1065081 -0.515521E-07 0.322E-04 8.08 55.8 T - 8 -37.1065081 -0.959112E-09 0.625E-05 8.08 287.3 T - 9 -37.1065081 -0.398899E-10 0.134E-05 8.08 1343.9 T + 8 -37.1065081 -0.959133E-09 0.625E-05 8.08 287.3 T + 9 -37.1065081 -0.398472E-10 0.134E-05 8.08 1343.9 T *** convergence criteria satisfied after 9 iterations *** @@ -19202,14 +19238,14 @@ HL-Gap 0.2970272 Eh 8.0825 eV Fermi-level -0.2812795 Eh -7.6540 eV - SCC (total) 0 d, 0 h, 0 min, 0.885 sec - SCC setup ... 0 min, 0.004 sec ( 0.469%) - Dispersion ... 0 min, 0.008 sec ( 0.904%) - classical contributions ... 0 min, 0.003 sec ( 0.393%) - integral evaluation ... 0 min, 0.015 sec ( 1.687%) - iterations ... 0 min, 0.777 sec ( 87.793%) - molecular gradient ... 0 min, 0.076 sec ( 8.594%) - printout ... 0 min, 0.001 sec ( 0.113%) + SCC (total) 0 d, 0 h, 0 min, 0.642 sec + SCC setup ... 0 min, 0.003 sec ( 0.394%) + Dispersion ... 0 min, 0.009 sec ( 1.469%) + classical contributions ... 0 min, 0.003 sec ( 0.541%) + integral evaluation ... 0 min, 0.010 sec ( 1.591%) + iterations ... 0 min, 0.562 sec ( 87.453%) + molecular gradient ... 0 min, 0.054 sec ( 8.401%) + printout ... 0 min, 0.001 sec ( 0.137%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: @@ -19228,7 +19264,7 @@ ::::::::::::::::::::::::::::::::::::::::::::::::::::: ―――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――――― -1/1 C API OK 1.34s +1/1 C API OK 1.29s Ok: 1 @@ -19293,12 +19329,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/755712/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/755712/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/765207 and its subdirectories -I: Current time: Wed Aug 19 15:34:57 -12 2026 -I: pbuilder-time-stamp: 1787196897 +I: removing directory /srv/workspace/pbuilder/755712 and its subdirectories +I: Current time: Fri Jul 18 11:14:22 +14 2025 +I: pbuilder-time-stamp: 1752786862