Diff of the two buildlogs: -- --- b1/build.log 2023-04-21 17:01:16.186277799 +0000 +++ b2/build.log 2023-04-21 17:04:59.376377001 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Apr 21 04:57:26 -12 2023 -I: pbuilder-time-stamp: 1682096246 +I: Current time: Fri May 24 13:24:19 +14 2024 +I: pbuilder-time-stamp: 1716506659 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz] I: copying local configuration @@ -16,7 +16,7 @@ I: copying [./xtb_6.5.1.orig.tar.gz] I: copying [./xtb_6.5.1-3.debian.tar.xz] I: Extracting source -gpgv: Signature made Thu Dec 8 20:55:19 2022 -12 +gpgv: Signature made Fri Dec 9 22:55:19 2022 +14 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key @@ -30,52 +30,84 @@ dpkg-source: info: applying increase-test-tolerance.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/7116/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/32373/tmp/hooks/D01_modify_environment starting +debug: Running on codethink15-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 May 24 13:24 /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/32373/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/32373/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="15" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=8' - DISTRIBUTION='bookworm' - HOME='/var/lib/jenkins' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/var/lib/jenkins + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - 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='7116' - PS1='# ' - PS2='> ' + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=32373 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.HnETekgC/pbuilderrc_krwY --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.HnETekgC/b1 --logfile b1/build.log xtb_6.5.1-3.dsc' - SUDO_GID='117' - SUDO_UID='110' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - USERNAME='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.16:3128' + 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.HnETekgC/pbuilderrc_cRkK --distribution bookworm --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.HnETekgC/b2 --logfile b2/build.log --extrapackages usrmerge xtb_6.5.1-3.dsc' + SUDO_GID=117 + SUDO_UID=110 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + USERNAME=root + _='I: set' + http_proxy=http://192.168.101.16:3128 I: uname -a - Linux codethink12-arm64 4.15.0-209-generic #220-Ubuntu SMP Tue Mar 21 19:52:44 UTC 2023 aarch64 GNU/Linux + Linux i-capture-the-hostname 4.15.0-209-generic #220-Ubuntu SMP Tue Mar 21 19:52:44 UTC 2023 aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Apr 20 22:25 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/7116/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 22 06:47 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/32373/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -200,7 +232,7 @@ Get: 69 http://deb.debian.org/debian bookworm/main arm64 pkgconf-bin arm64 1.8.1-1 [28.9 kB] Get: 70 http://deb.debian.org/debian bookworm/main arm64 pkgconf arm64 1.8.1-1 [25.9 kB] Get: 71 http://deb.debian.org/debian bookworm/main arm64 pkg-config arm64 1.8.1-1 [13.7 kB] -Fetched 45.1 MB in 2s (24.1 MB/s) +Fetched 45.1 MB in 1s (55.4 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19616 files and directories currently installed.) @@ -511,8 +543,17 @@ Writing extended state information... Building tag database... -> Finished parsing the build-deps +Reading package lists... +Building dependency tree... +Reading state information... +usrmerge is already the newest version (35). +0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/xtb-6.5.1/ && 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_6.5.1-3_source.changes +I: user script /srv/workspace/pbuilder/32373/tmp/hooks/A99_set_merged_usr starting +Re-configuring usrmerge... +I: user script /srv/workspace/pbuilder/32373/tmp/hooks/A99_set_merged_usr finished +hostname: Temporary failure in name resolution +I: Running cd /build/xtb-6.5.1/ && 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_6.5.1-3_source.changes dpkg-buildpackage: info: source package xtb dpkg-buildpackage: info: source version 6.5.1-3 dpkg-buildpackage: info: source distribution unstable @@ -595,10 +636,30 @@ [2/299] cc -Itest/api/xtb_c_test.p -Itest/api -I../test/api -I../include -Ilibxtb.so.6.5.1.p -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -MD -MQ test/api/xtb_c_test.p/c_api_example.c.o -MF test/api/xtb_c_test.p/c_api_example.c.o.d -o test/api/xtb_c_test.p/c_api_example.c.o -c ../test/api/c_api_example.c [3/299] /usr/bin/meson --internal depscan xtb.p/xtb.dat xtb.p/depscan.dd /build/xtb-6.5.1/obj-aarch64-linux-gnu/xtb.p/xtb-deps.json [4/299] /usr/bin/meson --internal depscan libxtb.so.6.5.1.p/xtb.dat libxtb.so.6.5.1.p/depscan.dd /build/xtb-6.5.1/obj-aarch64-linux-gnu/libxtb.so.6.5.1.p/xtb-deps.json -[5/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 -[6/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[5/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_version.f90.o -c ../src/api/version.f90 +[6/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_accuracy.f90.o -c ../src/mctc/accuracy.f90 [7/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_boundaryconditions.f90.o -c ../src/mctc/boundaryconditions.f90 -[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f +[8/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 +[9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 +[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f +../src/gfnff/math.f:61:14: + + 61 | , rab,rbc,thab,thbc,valijk, + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/gfnff/math.f:61:18: + + 61 | , rab,rbc,thab,thbc,valijk, + | 1 +Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] +../src/gfnff/math.f:62:30: + + 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi + | 1 +Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] +[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 +[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 +[13/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_rab.f.o -c ../src/gfnff/gfnff_rab.f ../src/gfnff/gfnff_rab.f:31:24: 31 | integer m,i,j,k,ii,jj,ati,atj,ir,jr @@ -629,38 +690,15 @@ 184 | integer m,i,j,k,ii,jj,ati,atj,ir,jr | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[9/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_generator.f90.o -c ../src/gfnff/generator.f90 -[10/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_chartools.f90.o -c ../src/mctc/chartools.f90 -[11/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_math.f.o -c ../src/gfnff/math.f -../src/gfnff/math.f:61:14: - - 61 | , rab,rbc,thab,thbc,valijk, - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/gfnff/math.f:61:18: - - 61 | , rab,rbc,thab,thbc,valijk, - | 1 -Warning: Unused variable ‘rbc’ declared at (1) [-Wunused-variable] -../src/gfnff/math.f:62:30: - - 62 | , vecnorm,nan,nbn,rcn,snanb,deter,pi - | 1 -Warning: Unused variable ‘rcn’ declared at (1) [-Wunused-variable] -[12/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_mrec.f90.o -c ../src/gfnff/mrec.f90 -[13/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 -[14/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 -[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 -[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_io.f90.o -c ../src/mctc/io.f90 -[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 -[18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[14/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_geneigval.f90.o -c ../src/mctc/lapack/geneigval.f90 +[15/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_stdeigval.f90.o -c ../src/mctc/lapack/stdeigval.f90 +[16/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_neighbourlist.f90.o -c ../src/gfnff/neighbourlist.f90 +[17/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_namegen.f90.o -c ../src/mctc/namegen.f90 +[18/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_filetypes.f90.o -c ../src/mctc/filetypes.f90 [19/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_data.f90.o -c ../src/gfnff/data.f90 [20/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_runtypes.f90.o -c ../src/mctc/runtypes.f90 [21/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_search.f90.o -c ../src/mctc/search.f90 -[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 -[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 -[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 -[25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 +[22/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_resize.f90.o -c ../src/mctc/resize.f90 ../src/mctc/resize.f90:121:27: 121 | integer :: length, order, currentLength @@ -676,10 +714,19 @@ 144 | end subroutine resizeReal | ^ note: ‘.tmp’ was declared here -[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 -[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 -[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 -[29/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -c ../symmetry/symmetry_i.c +[23/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_sort.f90.o -c ../src/mctc/sort.f90 +[24/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_thresholds.f90.o -c ../src/mctc/thresholds.f90 +[25/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_version.f90.o -c ../src/mctc/version.f90 +[26/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level1.F90.o -c ../src/mctc/blas/level1.F90 +[27/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_systools.F90.o -c ../src/mctc/systools.F90 +[28/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 +[29/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 +[30/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_constants.f90.o -c ../src/mctc/mctc_constants.f90 +[31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 +[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 +[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 +[34/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 +[35/299] cc -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -Winvalid-pch -std=c11 -O2 -D_Float128=__float128 -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -pthread -fopenmp -MD -MQ libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o -MF libxtb.so.6.5.1.p/symmetry_symmetry_i.c.o.d -o libxtb.so.6.5.1.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 ) @@ -702,16 +749,11 @@ ../symmetry/symmetry_i.c:1691:24: warning: unused variable ‘j’ [-Wunused-variable] 1691 | int j ; | ^ -[30/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_symbols.f90.o -c ../src/mctc/symbols.f90 -[31/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_convert.f90.o -c ../src/mctc/convert.f90 -[32/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_chemical_hardnesses.f90.o -c ../src/mctc/param/chemical_hardnesses.f90 -[33/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_covalent_radii.f90.o -c ../src/mctc/param/covalent_radii.f90 -[34/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_atomic_masses.f90.o -c ../src/mctc/param/atomic_masses.f90 -[35/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_electronegativities.f90.o -c ../src/mctc/param/electronegativities.f90 [36/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_pse.f90.o -c ../src/mctc/param/pse.f90 [37/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_param_r4r2_expectation_values.f90.o -c ../src/mctc/param/r4r2_expectation_values.f90 [38/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_param.f90.o -c ../src/mctc/mctc_param.f90 -[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_timings.f90.o -c ../src/mctc/mctc_timings.f90 +[39/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 +[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -737,8 +779,15 @@ 140 | character(len=5) :: zone | 1 Warning: Unused variable ‘zone’ declared at (1) [-Wunused-variable] -[40/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 -[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_strings.f90.o -c ../src/mctc/mctc_strings.f90 +[41/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicmass.f90.o -c ../src/param/atomicmass.f90 +[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 +[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -749,25 +798,18 @@ 263 | rnum=rnumd | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[42/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4_parameters.f90.o -c ../src/disp/dftd4_parameters.f90 -[43/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_covalentradd3.f90.o -c ../src/param/covalentradd3.f90 -[44/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 -[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 -[47/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[45/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_atomicrad.f90.o -c ../src/param/atomicrad.f90 +[46/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_paulingen.f90.o -c ../src/param/paulingen.f90 +[47/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 [48/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_vdwradd3.f90.o -c ../src/param/vdwradd3.f90 -[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 -[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap1.f90.o -c ../src/mctc/blas/wrap1.f90 -[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 -[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 -[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 -[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 -[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap3.f90.o -c ../src/mctc/blas/wrap3.f90 +[49/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level2.F90.o -c ../src/mctc/blas/level2.F90 +[50/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_param_sqrtzr4r2.f90.o -c ../src/param/sqrtzr4r2.f90 +[51/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_level3.F90.o -c ../src/mctc/blas/level3.F90 +[52/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_fragments.f90.o -c ../src/type/fragments.f90 +[53/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_buffer.f90.o -c ../src/type/buffer.f90 +[54/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 +[55/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 +[56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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) @@ -778,9 +820,9 @@ 61 | character(len=1) :: tra, trb | 1 Warning: Unused variable ‘trb’ declared at (1) [-Wunused-variable] -[56/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_dispersion_model.f90.o -c ../src/type/dispersion_model.f90 -[57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas_wrap2.f90.o -c ../src/mctc/blas/wrap2.f90 -[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 +[57/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 +[58/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_options.f90.o -c ../src/type/options.f90 +[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_atomlist.f90.o -c ../src/type/atomlist.f90 ../src/type/atomlist.f90:348:42: 348 | character(len=:), allocatable :: buffer @@ -851,26 +893,20 @@ 165 | subroutine atomlist_read_formatted(self, unit, iotype, v_list, iostat, iomsg) | ^ Warning: ‘atomlist_read_formatted’ defined but not used [-Wunused-function] -[59/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_param.f90.o -c ../src/type/param.f90 -[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[60/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_param.f90.o -c ../src/type/param.f90 [61/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_basisset.f90.o -c ../src/type/basisset.f90 -[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_blas.f90.o -c ../src/mctc/blas.f90 -[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 -[64/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_options.f90.o -c ../src/type/options.f90 -[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 +[62/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_reader.F90.o -c ../src/type/reader.F90 +[63/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3_parameters.f90.o -c ../src/disp/dftd3_parameters.f90 +[64/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_pcem.f90.o -c ../src/type/pcem.f90 +[65/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 +[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_topology.f90.o -c ../src/gfnff/topology.f90 ../src/gfnff/topology.f90:149:0: 149 | 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] -[66/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_iohandler.f90.o -c ../src/type/iohandler.f90 [67/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_data.f90.o -c ../src/type/data.f90 -[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 -../src/type/timer.f90:121:23: - - 121 | msg = self%tag(i) - | 1 -Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +[68/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 [69/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_topology.f90.o -c ../src/type/topology.f90 ../src/type/topology.f90:122:31: @@ -882,9 +918,13 @@ 122 | integer :: pos, last, length | 1 Warning: Unused variable ‘pos’ declared at (1) [-Wunused-variable] -[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wavefunction.f90.o -c ../src/type/wavefunction.f90 -[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 -[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_shake_module.f90.o -c ../src/gfnff/shake_module.f90 +[70/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_timer.f90.o -c ../src/type/timer.f90 +../src/type/timer.f90:121:23: + + 121 | msg = self%tag(i) + | 1 +Warning: CHARACTER expression will be truncated in assignment (26/40) at (1) [-Wcharacter-truncation] +[71/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -950,16 +990,33 @@ 40 | real*8 :: minrij,rij,wthr | 1 Warning: Unused variable ‘wthr’ declared at (1) [-Wunused-variable] -[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 -[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_restart.f90.o -c ../src/type/restart.f90 -[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_cm5.f90.o -c ../src/solv/cm5.f90 +[72/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_restart.f90.o -c ../src/type/restart.f90 +[73/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_vendordata.f90.o -c ../src/type/vendordata.f90 +[74/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 +[75/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[76/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_setvar.f90.o -c ../src/type/setvar.f90 -[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 +[77/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wsc.f90.o -c ../src/type/wsc.f90 +[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gdisp0.f90.o -c ../src/gfnff/gdisp0.f90 ../src/gfnff/gdisp0.f90:103:36: 103 | integer :: iat, ati, iref, icount @@ -985,24 +1042,7 @@ 349 | real(wp) pure elemental function pair_scale(iat, jat) result(scale) | ^ Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[78/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 -[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_born.f90.o -c ../src/solv/born.f90 +[79/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -1033,24 +1073,8 @@ 141 | real(wp) :: rh1, rhr1, r24, rh2, r1, aprh1, r12 | ^ note: ‘r1’ was declared here -[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 -[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 +[80/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_gst.f90.o -c ../src/mctc/lapack/gst.f90 +[81/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_ewald.f90.o -c ../src/coulomb/ewald.f90 ../src/coulomb/ewald.f90:389:36: 389 | character(len=100) :: errorString @@ -1066,31 +1090,20 @@ 239 | character(len=100) :: errorString | 1 Warning: Unused variable ‘errorstring’ declared at (1) [-Wunused-variable] -[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 +[82/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_param.f90.o -c ../src/gfnff/gfnff_param.f90 ../src/gfnff/gfnff_param.f90:354:31: 354 | subroutine gfnff_set_param(n, gen, param) | 1 Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 -[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_init.F90.o -c ../src/mctc/mctc_init.F90 +[83/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_mctc_global.F90.o -c ../src/mctc/mctc_global.F90 +[84/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_kernel.f90.o -c ../src/solv/kernel.f90 +[85/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -1341,14 +1354,38 @@ 103 | real(wp) :: r0vdw, r01, r02, ar02 | 1 Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 -[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 +[86/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[87/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_solvation.f90.o -c ../src/type/solvation.f90 +[88/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[89/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[90/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_state.f90.o -c ../src/solv/state.f90 +[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_input.F90.o -c ../src/solv/input.F90 ../src/solv/input.F90:90:0: 90 | function pgiWrapper(solvent, alpb, kernel, state, temperature, nAng, & | Warning: ‘pgiwrapper’ defined but not used [-Wunused-function] -[91/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 +[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_frag_hess.f90.o -c ../src/gfnff/frag_hess.f90 ../src/gfnff/frag_hess.f90:216:36: 216 | rmaxab(atj, ati) = jab(lin(atj, ati))/1.2 @@ -1377,17 +1414,6 @@ 532 | pure subroutine com(n,at,xyz,sum3) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[92/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] [93/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_anharmlib.f90.o -c ../src/anharmlib.f90 ../src/anharmlib.f90:34:27: @@ -1404,12 +1430,68 @@ 34 | integer i,j,k,kk,mem,it1,it2,icall | ^ note: ‘mem’ was declared here -[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_tri.f90.o -c ../src/mctc/lapack/tri.f90 +[94/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 [95/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_aoparam.f90.o -c ../src/aoparam.f90 -[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_trs.f90.o -c ../src/mctc/lapack/trs.f90 -[97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 -[98/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 -[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 +[96/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_eigensolve.F90.o -c ../src/mctc/lapack/eigensolve.F90 +[97/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[98/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_neighbourlist.f90.o -c ../src/type/neighbourlist.f90 +[99/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_approxrab.f90.o -c ../src/approxrab.f90 ../src/approxrab.f90:216:17: 216 | integer :: iat,jat,ati,atj @@ -1470,49 +1552,7 @@ 98 | pure subroutine pbc_approx_rab(n,at,xyz,cn,dcndr,dcndL,nsrb,srblist,shift, & | 1 Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -[100/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 -[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 +[101/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_bfgs.f90.o -c ../src/bfgs.f90 ../src/bfgs.f90:131:37: 131 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD @@ -1568,8 +1608,11 @@ 48 | real(wp) :: ddot, thrs, scal, damp, dampO,dampD,thr | 1 Warning: Unused variable ‘scal’ declared at (1) [-Wunused-variable] -[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_define.f90.o -c ../src/define.f90 -[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 +[102/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_blowsy.f90.o -c ../src/blowsy.f90 +[103/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 +[104/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_define.f90.o -c ../src/define.f90 +[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 +[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_core.f90.o -c ../src/solv/ddcosmo/core.f90 ../src/solv/ddcosmo/core.f90:803:6: 803 | VS=cthe @@ -1685,8 +1728,7 @@ 1462 | pure subroutine ddmkxi(self, s, xi) | ^ Warning: ‘ddmkxi’ defined but not used [-Wunused-function] -[105/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack_wrap.f90.o -c ../src/mctc/lapack/wrap.f90 -[106/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_wignerseitzcell.f90.o -c ../src/type/wignerseitzcell.f90 +[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -1707,19 +1749,14 @@ 121 | integer :: iTr, iAt, iAtOld, jAt, jAtEnd, iWs, nWs | ^ note: ‘nws’ declared here -[107/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_lapack.f90.o -c ../src/mctc/lapack.f90 -[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_elem.f90.o -c ../src/elem.f90 -../src/elem.f90:48:8: - - 48 | do j=1,l - | ^ -Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] -../src/elem.f90:45:28: +[108/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 +[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_math.f90.o -c ../src/mctc/math.f90 +../src/mctc/math.f90:171:17: - 45 | if(key1(i:i).ne.' ') L=i - | ^ -note: ‘l’ was declared here -[109/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_drsp.f.o -c ../src/drsp.f + 171 | integer i, j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_drsp.f.o -c ../src/drsp.f ../src/drsp.f:185:72: 185 | 10 E(I-1) = E(I) @@ -1780,14 +1817,7 @@ 347 | C = B * B | ^ note: ‘c’ was declared here -[110/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_utils.f90.o -c ../src/freq/utils.f90 -[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constrain_pot.f90.o -c ../src/constrain_pot.f90 +[111/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -2453,6 +2483,17 @@ 20 | subroutine constrain_zaxis(fix,n,at,xyz,g,e) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +[112/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] [113/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cqpath.f90.o -c ../src/cqpath.f90 ../src/cqpath.f90:521:16: @@ -2559,18 +2600,38 @@ 151 | real(8) x_wert, x_anfang, x_ende, x_schritt | ^ note: ‘x_wert’ was declared here -[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_broyden.f90.o -c ../src/broyden.f90 -../src/broyden.f90:42:14: +[114/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 +../src/mctc/linalg.f90:232:109: - 42 | integer i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/broyden.f90:62:18: + 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: - 62 | real(wp) tmp(n) - | 1 -Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 + 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] +[115/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_elem.f90.o -c ../src/elem.f90 +../src/elem.f90:48:8: + + 48 | do j=1,l + | ^ +Warning: ‘l’ may be used uninitialized [-Wmaybe-uninitialized] +../src/elem.f90:45:28: + + 45 | if(key1(i:i).ne.' ') L=i + | ^ +note: ‘l’ was declared here +[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 +[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_data.f90.o -c ../src/xtb/data.f90 ../src/xtb/data.f90:690:42: 690 | integer :: nElem, iZp, iSh, lAng, iKind @@ -2586,27 +2647,26 @@ 368 | subroutine writeInfo(self, unit, num) | 1 Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[116/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 -[117/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mctc_linalg.f90.o -c ../src/mctc/linalg.f90 -../src/mctc/linalg.f90:232:109: +[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_enso_printout.f90.o -c ../src/enso_printout.f90 +[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_expire.f90.o -c ../src/expire.f90 +../src/expire.f90:27:20: - 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: + 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] +../src/expire.f90:30:9: - 306 | real(dp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -../src/mctc/linalg.f90:271:34: + 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date + | 1 +Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] +../src/expire.f90:23:15: - 271 | real(sp),allocatable :: temp(:) - | 1 -Warning: Unused variable ‘temp’ declared at (1) [-Wunused-variable] -[118/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david2.f90.o -c ../src/david2.f90 + 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 +[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 +[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david2.f90.o -c ../src/david2.f90 ../src/david2.f90:250:35: 250 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) @@ -2667,28 +2727,26 @@ 52 | real(wp), allocatable :: AB(:,:),av(:),tmpav(:,:) | 1 Warning: Unused variable ‘tmpav’ declared at (1) [-Wunused-variable] -[119/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_multipole.f90.o -c ../src/xtb/multipole.f90 -[120/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_thirdorder.f90.o -c ../src/xtb/thirdorder.f90 -[121/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eqrot.f90.o -c ../src/eqrot.f90 -[122/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 -[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_expire.f90.o -c ../src/expire.f90 -../src/expire.f90:27:20: +[123/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_charge_model.f90.o -c ../src/charge_model.f90 +[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_foden.f90.o -c ../src/foden.f90 +[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 +../src/fixparam.f90:86:23: - 27 | parameter (cdate=365*lower(1) + 30.5*lower(2) + lower(3)) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘INTEGER(4)’ at (1) [-Wconversion] -../src/expire.f90:30:9: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:25: - 30 | adate=365*val(1) + 30.5*val(2) + val(3) ! actual date - | 1 -Warning: Possible change of value in conversion from REAL(8) to INTEGER(4) at (1) [-Wconversion] -../src/expire.f90:23:15: + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/fixparam.f90:86:30: - 23 | integer :: i,upper(3),lower(3),val(8),edate,cdate,adate - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[124/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_foden.f90.o -c ../src/foden.f90 -[125/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 + 86 | integer :: i,ii,j,k,l,m,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 +[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_ddcosmo_solver.f90.o -c ../src/solv/ddcosmo/solver.f90 ../src/solv/ddcosmo/solver.f90:532:26: 532 | integer :: iat, istatus @@ -2756,23 +2814,7 @@ 93 | real(wp), allocatable :: y(:, :), x_diis(:, :), e_diis(:, :), bmat(:, :) | ^ note: ‘bmat.dim[0].ubound’ was declared here -[126/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fixparam.f90.o -c ../src/fixparam.f90 -../src/fixparam.f90:86:23: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:25: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/fixparam.f90:86:30: - - 86 | integer :: i,ii,j,k,l,m,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -[127/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fragment.f90.o -c ../src/fragment.f90 +[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_fragment.f90.o -c ../src/fragment.f90 ../src/fragment.f90:75:39: 75 | integer i,n,j,at(n),k,nb(20,n),iring,c(8,n),s(n) @@ -2783,9 +2825,9 @@ 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] -[128/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_coulomb.f90.o -c ../src/xtb/coulomb.f90 [129/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn0param.f90.o -c ../src/gfn0param.f90 -[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ifind.f90.o -c ../src/ifind.f90 +[130/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 +[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ifind.f90.o -c ../src/ifind.f90 ../src/ifind.f90:33:18: 33 | end function ifind @@ -2796,24 +2838,7 @@ 22 | integer i,mem | ^ note: ‘mem’ was declared here -[131/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getsymnum.f90.o -c ../src/getsymnum.f90 -[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 +[132/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn1.f90.o -c ../src/xtb/gfn1.f90 ../src/xtb/gfn1.f90:710:27: 710 | logical :: valShell(0:3) @@ -2839,7 +2864,26 @@ 637 | logical :: valShell(0:3) | 1 Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david.f.o -c ../src/david.f +[133/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[134/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin.f90.o -c ../src/lin.f90 +[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_header.f90.o -c ../src/header.f90 +[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 +[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_david.f.o -c ../src/david.f ../src/david.f:653:17: 653 | integer i,m,mp1 @@ -2890,159 +2934,7 @@ 379 | integer lauf,l1,l2,k,LWORK,LIWORK,INFO,ianf,i,ien,ico,ialt,memlun2 | ^ Warning: ‘memlun2’ may be used uninitialized [-Wmaybe-uninitialized] -[135/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin.f90.o -c ../src/lin.f90 -[136/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lin_mod.f90.o -c ../src/lin_mod.f90 -[137/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_header.f90.o -c ../src/header.f90 -[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lindh.f90.o -c ../src/lindh.f90 -../src/lindh.f90:21:12: - - 21 | integer k, l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lindh.f90:21:15: - - 21 | integer k, l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:51: - - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:46: - - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:67: - - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:28: - - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:43: - - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:37: - - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:165:59: - - 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& - | 1 -Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] -../src/lindh.f90:166:20: - - 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& - | 1 -Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] -[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 -../src/xtb/halogen.f90:47:20: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:47:17: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:44:15: - - 44 | integer :: m,k,AA,B,X,ati,atj - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:33:26: - - 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) - | 1 -Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] -../src/xtb/halogen.f90:47:25: - - 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm - | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/xtb/halogen.f90:45:34: - - 45 | real(wp) :: cc,r0ax,t13,t14,t16 - | 1 -Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] -[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_locmode.f90.o -c ../src/locmode.f90 -../src/locmode.f90:22:26: - - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:32:49: - - 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) - | 1 -Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:29: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:42: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/locmode.f90:29:57: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:41: - - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] -../src/locmode.f90:30:32: - - 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) - | 1 -Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] -../src/locmode.f90:22:30: - - 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/locmode.f90:41:17: - - 41 | nvar=highest-6 - | ^ -Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] -../src/locmode.f90:29:50: - - 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 - | ^ -note: ‘highest’ was declared here -[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 -../src/dtrafo.f90:248:24: - - 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:24: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/dtrafo.f90:34:36: - - 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n - | 1 -Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] -[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 +[138/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini2.f90.o -c ../src/gfnff/gfnff_ini2.f90 ../src/gfnff/gfnff_ini2.f90:1609:23: 1609 | integer i,j,no,nc @@ -3343,6 +3235,155 @@ 53 | logical etacoord,da,strange_iat,metal_iat | 1 Warning: Unused variable ‘strange_iat’ declared at (1) [-Wunused-variable] +[139/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lindh.f90.o -c ../src/lindh.f90 +../src/lindh.f90:21:12: + + 21 | integer k, l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lindh.f90:21:15: + + 21 | integer k, l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:51: + + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘eij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:46: + + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘eijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:67: + + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘ejk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:28: + + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘ekl’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:43: + + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:37: + + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rijk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:165:59: + + 165 | Real*8 Bt(3,nCent), xyz(3,nCent), Rij(3), Eij(3), Rjk(3), Ejk(3),& + | 1 +Warning: Unused variable ‘rjk’ declared at (1) [-Wunused-variable] +../src/lindh.f90:166:20: + + 166 | & Rkl(3), Ekl(3), Rijk(3), Eijk(3), dBt(3,nCent,3,nCent),& + | 1 +Warning: Unused variable ‘rkl’ declared at (1) [-Wunused-variable] +[140/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_locmode.f90.o -c ../src/locmode.f90 +../src/locmode.f90:22:26: + + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:32:49: + + 32 | real(wp),allocatable:: d(:,:),u(:,:),bmat(:,:),rr(:), fl2(:) + | 1 +Warning: Unused variable ‘bmat’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:29: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:42: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/locmode.f90:29:57: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:41: + + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘tors’ declared at (1) [-Wunused-variable] +../src/locmode.f90:30:32: + + 30 | real(wp) dum1,dum2,dd,vtyp(3),tors(n3) + | 1 +Warning: Unused variable ‘vtyp’ declared at (1) [-Wunused-variable] +../src/locmode.f90:22:30: + + 22 | subroutine locmode(n,n3,at,xyz,vthr,freq,rmass,uin,ng,group) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/locmode.f90:41:17: + + 41 | nvar=highest-6 + | ^ +Warning: ‘highest’ may be used uninitialized [-Wmaybe-uninitialized] +../src/locmode.f90:29:50: + + 29 | integer nvar,nvsq,r,s,a,ii,ij,ija,k,i,j,highest,ga,n36 + | ^ +note: ‘highest’ was declared here +[141/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_halogen.f90.o -c ../src/xtb/halogen.f90 +../src/xtb/halogen.f90:47:20: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘el’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:47:17: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘er’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:44:15: + + 44 | integer :: m,k,AA,B,X,ati,atj + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:33:26: + + 33 | subroutine xbpot(halData,n,at,xyz,xblist,nxb,a,exb,g) + | 1 +Warning: Unused dummy argument ‘n’ at (1) [-Wunused-dummy-argument] +../src/xtb/halogen.f90:47:25: + + 47 | real(wp) :: er,el,step,dxa(3),dxb(3),dba(3),dcosterm + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/xtb/halogen.f90:45:34: + + 45 | real(wp) :: cc,r0ax,t13,t14,t16 + | 1 +Warning: Unused variable ‘t16’ declared at (1) [-Wunused-variable] +[142/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dtrafo.f90.o -c ../src/dtrafo.f90 +../src/dtrafo.f90:248:24: + + 248 | integer i,j,k,ii,jj,kk,iii,jjj,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:24: + + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/dtrafo.f90:34:36: + + 34 | integer i,j,k,ii,jj,kk,iii,jjj,lin,li,lj,mm,nn,m,n + | 1 +Warning: Unused variable ‘lin’ declared at (1) [-Wunused-variable] [143/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lopt.f90.o -c ../src/lopt.f90 ../src/lopt.f90:233:9: @@ -3399,7 +3440,13 @@ 37 | integer :: auxi | 1 Warning: Unused variable ‘auxi’ declared at (1) [-Wunused-variable] -[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_matinv.f90.o -c ../src/matinv.f90 +[144/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 +../src/freq/io.f90:84:28: + + 84 | character(len=5) :: adum + | 1 +Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] +[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_matinv.f90.o -c ../src/matinv.f90 ../src/matinv.f90:47:21: 47 | a(i,j) = temp @@ -3435,8 +3482,117 @@ 98 | a(i,j) = temp | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -[145/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_makel.f90.o -c ../src/makel.f90 -[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intpack.f90.o -c ../src/intpack.f90 +[146/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_makel.f90.o -c ../src/makel.f90 +[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_onetri.f90.o -c ../src/onetri.f90 +../src/onetri.f90:59:68: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +../src/onetri.f90:58:60: + + 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm + | 2 +...... + 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) + | 1 +Warning: Mismatch in PURE attribute between (1) and (2) +[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:27: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:27: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:30: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:33: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:36: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:176:24: + + 176 | integer iat,i,j,k,ni,ii,jj,kk,ll + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:33: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:178:30: + + 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:36: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:27: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:30: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:33: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:36: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:240:24: + + 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin + | 1 +Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] +../src/neighbor.f90:241:24: + + 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 + | 1 +Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] +[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 +[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intpack.f90.o -c ../src/intpack.f90 ../src/intpack.f90:1436:29: 1436 | integer u,v,w,uvwt,rstt,uvwth @@ -3457,30 +3613,45 @@ 38 | real(wp) :: e(3),d(3),olap3,efact,val | 1 Warning: Unused variable ‘efact’ declared at (1) [-Wunused-variable] -[147/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_onetri.f90.o -c ../src/onetri.f90 -../src/onetri.f90:59:68: +[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc.f90.o -c ../src/pbc.f90 +[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 +../src/ls_rmsd.f90:57:35: - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 59 | call dgemm('t','n',ival,ival,n,1.d0,array,n,s2,n,0.d0,s1,ival) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -../src/onetri.f90:58:60: + 57 | real(dp), dimension(4,4) :: S, dS + | 1 +Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:40: - 19 | use xtb_mctc_blas, only : blas_symm, blas_gemm - | 2 -...... - 58 | call dsymm('l','l',n,ival,1.d0,s1,n,array,n,0.d0,s2,n) - | 1 -Warning: Mismatch in PURE attribute between (1) and (2) -[148/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_io.f90.o -c ../src/freq/io.f90 -../src/freq/io.f90:84:28: + 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: - 84 | character(len=5) :: adum - | 1 -Warning: Unused variable ‘adum’ declared at (1) [-Wunused-variable] -[149/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dipole.f90.o -c ../src/dipole.f90 + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y2’ declared at (1) [-Wunused-variable] +../src/ls_rmsd.f90:55:48: + + 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 + | 1 +Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] +[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 +../src/pbc_tools.f90:407:15: + + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:17: + + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/pbc_tools.f90:407:19: + + 407 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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) @@ -3546,40 +3717,33 @@ 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] -[150/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc.f90.o -c ../src/pbc.f90 -[151/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_ls_rmsd.f90.o -c ../src/ls_rmsd.f90 -../src/ls_rmsd.f90:57:35: - - 57 | real(dp), dimension(4,4) :: S, dS - | 1 -Warning: Unused variable ‘ds’ declared at (1) [-Wunused-variable] -../src/ls_rmsd.f90:55:40: +[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printmold.f90.o -c ../src/printmold.f90 +../src/printmold.f90:49:30: - 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: + 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: - 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: + 49 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +../src/printmold.f90:158:13: - 55 | real(dp) :: x_norm, y_norm, lambda, y1, y2, y3 - | 1 -Warning: Unused variable ‘y3’ declared at (1) [-Wunused-variable] -[152/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pqn.f90.o -c ../src/pqn.f90 -../src/pqn.f90:60:18: + 158 | real*8 dum + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/printmold.f90:157:30: - 60 | end function ncore - | ^ -Warning: ‘__result_ncore’ may be used uninitialized [-Wmaybe-uninitialized] -../src/pqn.f90:37:37: + 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: - 37 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[153/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hlex.f90.o -c ../src/hlex.f90 + 157 | integer i,j,k,icount,jcount,z,nmomax,nop + | 1 +Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] +[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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) @@ -3605,88 +3769,13 @@ 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] -[154/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:27: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:27: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:30: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:33: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:36: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:176:24: - - 176 | integer iat,i,j,k,ni,ii,jj,kk,ll - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:33: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:178:30: - - 178 | real(wp) dx,dy,dz,r,damp,xn,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘xn’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:36: - - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘a1’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:27: +[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qsort.f90.o -c ../src/qsort.f90 +../src/qsort.f90:51:22: - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 + 51 | integer :: i, j, ii + | 1 Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:30: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:33: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:36: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:240:24: - - 240 | integer iat,i,j,k,ni,ii,jj,kk,ll,lin - | 1 -Warning: Unused variable ‘ni’ declared at (1) [-Wunused-variable] -../src/neighbor.f90:241:24: - - 241 | real(wp) rad(94),r,rr,rco,r2,f,a1 - | 1 -Warning: Unused variable ‘rr’ declared at (1) [-Wunused-variable] -[155/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pseudodiag.f90.o -c ../src/pseudodiag.f90 +[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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)) @@ -3732,123 +3821,92 @@ 42 | integer:: m | 1 Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -[156/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pbc_tools.f90.o -c ../src/pbc_tools.f90 -../src/pbc_tools.f90:407:15: +[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl2.f90.o -c ../src/readl2.f90 +../src/readl2.f90:74:12: - 407 | integer :: i,j,k - | 1 + 74 | integer i,e,ty + | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:17: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/pbc_tools.f90:407:19: - - 407 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[157/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: +[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl.f90.o -c ../src/readl.f90 +../src/readl.f90:121:5: - 358 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:16: + 121 | 61 continue + | 1 +Warning: Label 61 at (1) defined but not used [-Wunused-label] +[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_restart.f90.o -c ../src/restart.f90 +../src/restart.f90:173:32: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:344:18: + 173 | subroutine write_restart_gff(env,fname,nat,version,topo) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:152:27: - 344 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:16: + 152 | subroutine writeRestart(env,wfx,fname,gfn_method) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:105:19: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:332:18: + 105 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +../src/restart.f90:32:41: - 332 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:16: + 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/restart.f90:46:19: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] -../src/solv/lebedev.f90:322:18: + 46 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 +../src/rmrottr.f90:97:25: - 322 | real(wp) :: a,b,v - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -[158/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qsort.f90.o -c ../src/qsort.f90 -../src/qsort.f90:51:22: + 97 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:26: - 51 | integer :: i, j, ii - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -[159/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printmold.f90.o -c ../src/printmold.f90 -../src/printmold.f90:49:30: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:41: - 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: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:46: - 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: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:31: - 158 | real*8 dum - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/printmold.f90:157:30: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:51: - 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: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] +../src/rmrottr.f90:27:36: - 157 | integer i,j,k,icount,jcount,z,nmomax,nop - | 1 -Warning: Unused variable ‘nop’ declared at (1) [-Wunused-variable] -[160/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl2.f90.o -c ../src/readl2.f90 -../src/readl2.f90:74:12: + 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) + | 1 +Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] +[163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 +../src/rmsd.f90:64:32: - 74 | integer i,e,ty - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[161/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readl.f90.o -c ../src/readl.f90 -../src/readl.f90:121:5: + 64 | character*80 atmp1,atmp2,atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/rmsd.f90:68:17: - 121 | 61 continue - | 1 -Warning: Label 61 at (1) defined but not used [-Wunused-label] -[162/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_prmat.f90.o -c ../src/prmat.f90 + 68 | integer n,idum + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_prmat.f90.o -c ../src/prmat.f90 ../src/prmat.f90:130:19: 130 | IF(M)10,10,80 @@ -4004,86 +4062,117 @@ 525 | 100 format(' # : ',2x,6(4x,i4,2x)) | 1 Warning: Label 100 at (1) defined but not used [-Wunused-label] -[163/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_restart.f90.o -c ../src/restart.f90 -../src/restart.f90:173:32: +[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shiftlp.f90.o -c ../src/shiftlp.f90 +../src/shiftlp.f90:19:23: - 173 | subroutine write_restart_gff(env,fname,nat,version,topo) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:152:27: + 19 | subroutine shiftlp(n,at,ia1,xyz,ex,ey,ez) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/shiftlp.f90:66:11: - 152 | subroutine writeRestart(env,wfx,fname,gfn_method) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:105:19: + 66 | ez=zsave + | ^ +Warning: ‘zsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:61: - 105 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -../src/restart.f90:32:41: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘zsave’ was declared here +../src/shiftlp.f90:65:11: - 32 | subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/restart.f90:46:19: + 65 | ey=ysave + | ^ +Warning: ‘ysave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:55: - 46 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[164/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmrottr.f90.o -c ../src/rmrottr.f90 -../src/rmrottr.f90:97:25: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘ysave’ was declared here +../src/shiftlp.f90:64:11: - 97 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:26: + 64 | ex=xsave + | ^ +Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] +../src/shiftlp.f90:25:49: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixx’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:41: + 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax + | ^ +note: ‘xsave’ was declared here +[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_slater.f90.o -c ../src/slater.f90 +[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 +../src/type/molecule.f90:702:16: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:46: + 702 | integer :: i,iat + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:652:23: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fixz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:31: + 652 | integer :: iat,info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:650:61: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyy’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:51: + 650 | 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.f90:650:52: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fiyz’ declared at (1) [-Wunused-variable] -../src/rmrottr.f90:27:36: + 650 | 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.f90:204:27: - 27 | real*8 :: fixx,fiyy,fizz,fixy,fixz,fiyz,COM(3) - | 1 -Warning: Unused variable ‘fizz’ declared at (1) [-Wunused-variable] -[165/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rmsd.f90.o -c ../src/rmsd.f90 -../src/rmsd.f90:64:32: + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:202:32: - 64 | character*80 atmp1,atmp2,atmp + 202 | integer, allocatable :: id(:) | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/rmsd.f90:68:17: +Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:32: - 68 | integer n,idum - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -[166/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_setparam.f90.o -c ../src/setparam.f90 + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:204:22: + + 204 | integer :: nAt, nId, iAt, iId + | 1 +Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:203:54: + + 203 | character(len=symbolLength), allocatable :: sTmp(:) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/type/molecule.f90:610:0: + + 610 | pure function molecular_mass(self) result(molmass) + | +Warning: ‘molecular_mass’ defined but not used [-Wunused-function] +../src/type/molecule.f90:530:63: + + 530 | 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.f90:535:37: + + 535 | pure elemental integer function ncore(at) + | ^ +note: ‘__result_ncore’ was declared here +[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_setparam.f90.o -c ../src/setparam.f90 ../src/setparam.f90:141:26: 141 | integer,private :: idum | 1 Warning: Unused PRIVATE module variable ‘idum’ declared at (1) [-Wunused-value] -[167/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_aespot.f90.o -c ../src/aespot.f90 +[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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/) @@ -4484,797 +4573,236 @@ 44 | real(wp) skj,r1,r2,tt,t1,t2,t3,t4,thr2,f | 1 Warning: Unused variable ‘tt’ declared at (1) [-Wunused-variable] -[168/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getname.f90.o -c ../src/getname.f90 -[169/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_molecule.f90.o -c ../src/type/molecule.f90 -../src/type/molecule.f90:702:16: - - 702 | integer :: i,iat - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:652:23: - - 652 | integer :: iat,info - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:650:61: +[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_lebedev.f90.o -c ../src/solv/lebedev.f90 +../src/solv/lebedev.f90:431:18: - 650 | 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.f90:650:52: + 431 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:410:18: - 650 | 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.f90:204:27: + 410 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:390:18: - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:202:32: + 390 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:373:18: - 202 | integer, allocatable :: id(:) - | 1 -Warning: Unused variable ‘id’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:32: + 373 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:358:18: - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘iid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:204:22: + 358 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:16: - 204 | integer :: nAt, nId, iAt, iId - | 1 -Warning: Unused variable ‘nid’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:203:54: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:344:18: - 203 | character(len=symbolLength), allocatable :: sTmp(:) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/type/molecule.f90:610:0: + 344 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:16: - 610 | pure function molecular_mass(self) result(molmass) - | -Warning: ‘molecular_mass’ defined but not used [-Wunused-function] -../src/type/molecule.f90:530:63: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:332:18: - 530 | 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.f90:535:37: + 332 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:16: - 535 | pure elemental integer function ncore(at) - | ^ -note: ‘__result_ncore’ was declared here -[170/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_api_utils.f90.o -c ../src/api/utils.f90 -../src/api/utils.f90:57:72: + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘a’ declared at (1) [-Wunused-variable] +../src/solv/lebedev.f90:322:18: - 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] -[171/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 + 322 | real(wp) :: a,b,v + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scanparam.f90.o -c ../src/scanparam.f90 ../src/scanparam.f90:121:35: 121 | subroutine setup_constrain_pot(n,at,xyz) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[172/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lidep.f90.o -c ../src/lidep.f90 -../src/lidep.f90:520:49: +[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 +../src/io/reader/genformat.f90:45:41: - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:520:27: + 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: - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:15: + 43 | character(len=:), allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/io/reader/genformat.f90:50:7: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:44: + 50 | if (error /= 0) then + | ^ +Warning: ‘error’ is used uninitialized [-Wuninitialized] +../src/io/reader/genformat.f90:45:19: - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:45: + 45 | integer :: error, ndim, ii, jj, jbatch, iline + | ^ +note: ‘error’ declared here +[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 +[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 +[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 +[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 +../src/io/writer/turbomole.f90:157:18: - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:534:45: + 157 | h = normalModes + | ^ +Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:536:35: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 536 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:17: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:35: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:534:42: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 534 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:520:53: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:48: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:473:26: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +../src/io/writer/turbomole.f90:157:18: - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:491:36: + 157 | h = normalModes + | ^ +Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] +../src/io/writer/turbomole.f90:152:35: - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:15: + 152 | real(wp), allocatable :: h(:, :) + | ^ +note: ‘h’ declared here +[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_basisset.f90.o -c ../src/xtb/basisset.f90 +../src/xtb/basisset.f90:322:12: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:44: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:44: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:487:45: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] -../src/lidep.f90:489:35: - - 489 | integer, allocatable :: iwork(:),ifail(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:17: +../src/xtb/basisset.f90:322:14: - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:35: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] -../src/lidep.f90:487:42: - - 487 | integer :: i,j,info,lwork,liwork,nfound,iu - | 1 -Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] -../src/lidep.f90:491:46: - - 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) - | 1 -Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] -../src/lidep.f90:473:52: - - 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) - | 1 -Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:433:20: +../src/xtb/basisset.f90:322:16: - 433 | integer :: i,j,k,l - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:433:22: +../src/xtb/basisset.f90:322:18: - 433 | integer :: i,j,k,l - | 1 + 322 | integer i,j,k,l + | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/lidep.f90:423:31: - - 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) - | 1 -Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] -../src/lidep.f90:364:24: - - 364 | integer :: i,j,imax - | 1 -Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] -../src/lidep.f90:364:19: +../src/xtb/basisset.f90:40:19: - 364 | integer :: i,j,imax + 40 | integer :: elem,valao | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/lidep.f90:173:16: +Warning: Unused variable ‘elem’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:16: - 173 | integer :: i + 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/lidep.f90:177:34: +../src/xtb/basisset.f90:42:34: - 177 | real(wp),allocatable :: P(:,:),P2(:,:) + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 -Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] -../src/lidep.f90:177:42: - - 177 | real(wp),allocatable :: P(:,:),P2(:,:) - | 1 -Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:19: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:25: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/lidep.f90:124:27: - - 124 | integer :: ierr,i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[173/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 -../src/solv/cosmo.f90:801:18: - - 801 | real(wp) rcutn2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:710:29: - - 710 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:710:33: - - 710 | integer :: iat, ig, ii, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:710:37: +Warning: Unused variable ‘k1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:37: - 710 | integer :: iat, ig, ii, c1, c2, cr + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:713:69: - - 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:711:18: - - 711 | real(wp) :: fep - | 1 -Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:713:59: - - 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) - | 1 -Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:44: - - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:48: - - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:52: - - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:641:36: - - 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:40: - - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:637:26: - - 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:638:26: +Warning: Unused variable ‘k2’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:78: - 638 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:641:47: + 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: - 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 -Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:641:59: - - 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:44: - - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:48: - - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:52: - - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:540:40: - - 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:541:26: - - 541 | real(wp) :: tol, r_norm - | 1 -Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:544:59: - - 544 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) - | 1 -Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:392:27: - - 392 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:365:37: - - 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:365:52: - - 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:392:20: - - 392 | real(wp) :: xx(1), esolv, keps - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/solv/cosmo.f90:365:42: - - 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:338:30: - - 338 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:338:35: - - 338 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:338:40: - - 338 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:280:39: - - 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:280:64: - - 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:238:27: - - 238 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/cosmo.f90:238:32: - - 238 | subroutine update(self, env, num, xyz) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -[174/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cube.f90.o -c ../src/cube.f90 -../src/cube.f90:221:40: - - 221 | 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 - | 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] -[175/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 -../src/solv/gbsa.f90:1136:18: - - 1136 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:17: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:26: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:45: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:33: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:48: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:33: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:20: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:30: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:36: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:42: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:20: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:22: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:25: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:24: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:29: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1098:17: - - 1098 | real(wp) :: gg,expa,aii,egb - | 1 -Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:21: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1100:28: - - 1100 | real(wp) :: grddbi,grddbj - | 1 -Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:15: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:17: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:19: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1092:16: - - 1092 | integer :: kk - | 1 -Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1091:23: - - 1091 | integer :: i,j,k,nnj - | 1 -Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:52: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1097:17: - - 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg - | 1 -Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1101:22: - - 1101 | real(wp) :: dr(3),r - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:24: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:28: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1099:20: - - 1099 | real(wp) :: r0vdw,r01,r02,ar02 - | 1 -Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1096:20: - - 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1033:40: - - 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:1012:26: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:24: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1012:19: - - 1012 | real(wp) :: hbed, dhbed - | 1 -Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:17: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1015:16: - - 1015 | integer :: j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1011:22: - - 1011 | integer :: iz, nhb - | 1 -Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1013:34: - - 1013 | real(wp) :: smaxd, sasad, sasaw - | 1 -Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:18: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:36: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:32: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1014:28: - - 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 - | 1 -Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:23: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:1016:18: - - 1016 | real(wp) :: wbh, wah - | 1 -Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:932:49: - - 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:948:18: - - 948 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:851:18: - - 851 | real(wp) rcutn2, lrcut2, srcut2 - | 1 -Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] -../src/solv/gbsa.f90:603:32: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:37: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:603:52: - - 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:35: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:555:45: - - 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:30: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:528:40: - - 528 | subroutine getEnergy(self, env, qat, qsh, energy) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:29: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:39: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:498:64: - - 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) - | 1 -Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:34: +Warning: Unused variable ‘pp’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:41:82: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:39: + 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: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) - | 1 -Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:448:44: + 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: - 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + 42 | real(wp) :: a(10),c(10),zeta,k1,k2,split1,pp,zqfR,zcnfR,qi,level | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/solv/gbsa.f90:220:29: +Warning: Unused variable ‘split1’ declared at (1) [-Wunused-variable] +../src/xtb/basisset.f90:42:58: - 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[176/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_genformat.f90.o -c ../src/io/reader/genformat.f90 -../src/io/reader/genformat.f90:45:41: + 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: - 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: + 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: - 43 | character(len=:), allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/io/reader/genformat.f90:50:7: + 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: - 50 | if (error /= 0) then - | ^ -Warning: ‘error’ is used uninitialized [-Wuninitialized] -../src/io/reader/genformat.f90:45:19: + 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] +[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer.f90.o -c ../src/io/writer.f90 +../src/io/writer.f90:36:66: - 45 | integer :: error, ndim, ii, jj, jbatch, iline - | ^ -note: ‘error’ declared here -[177/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_gaussian.f90.o -c ../src/io/writer/gaussian.f90 -[178/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intgrad.f90.o -c ../src/intgrad.f90 + 36 | subroutine writeMolecule(self, unit, format, energy, gnorm, number) + | 1 +Warning: Unused dummy argument ‘number’ at (1) [-Wunused-dummy-argument] +[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -5655,68 +5183,9 @@ 168 | integer ii,jj,m,n | 1 Warning: Unused variable ‘n’ declared at (1) [-Wunused-variable] -[179/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_orca.f90.o -c ../src/io/writer/orca.f90 -[180/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_freq_project.f90.o -c ../src/freq/project.f90 -[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_writer_turbomole.f90.o -c ../src/io/writer/turbomole.f90 -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.offset’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[0].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].lbound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -../src/io/writer/turbomole.f90:157:18: - - 157 | h = normalModes - | ^ -Warning: ‘h.dim[1].ubound’ is used uninitialized [-Wuninitialized] -../src/io/writer/turbomole.f90:152:35: - - 152 | real(wp), allocatable :: h(:, :) - | ^ -note: ‘h’ declared here -[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 -[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 -[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_json.f90.o -c ../src/main/json.f90 +[181/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_identitymap.f90.o -c ../src/type/identitymap.f90 +[182/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_latticepoint.f90.o -c ../src/type/latticepoint.f90 +[183/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_json.f90.o -c ../src/main/json.f90 ../src/main/json.f90:63:15: 63 | (ijson, mol, wfx, xbas, sccres, freqres) @@ -5727,7 +5196,7 @@ 63 | (ijson, mol, wfx, xbas, sccres, freqres) | 1 Warning: Unused dummy argument ‘xbas’ at (1) [-Wunused-dummy-argument] -[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_ncoord.f90.o -c ../src/disp/ncoord.f90 +[184/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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) @@ -5798,7 +5267,180 @@ 292 | real(wp) :: rij(3), r, rco, den, tmp, r2 | 1 Warning: Unused variable ‘den’ declared at (1) [-Wunused-variable] -[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 +[185/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 +[186/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_cosmo.f90.o -c ../src/solv/cosmo.f90 +../src/solv/cosmo.f90:801:18: + + 801 | real(wp) rcutn2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:710:29: + + 710 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:710:33: + + 710 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:710:37: + + 710 | integer :: iat, ig, ii, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:713:69: + + 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘ef’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:711:18: + + 711 | real(wp) :: fep + | 1 +Warning: Unused variable ‘fep’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:713:59: + + 713 | real(wp), allocatable :: xi(:, :), phiexp(:, :), zeta(:), ef(:, :) + | 1 +Warning: Unused variable ‘zeta’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:44: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:48: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:52: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:641:36: + + 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘g’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:40: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:637:26: + + 637 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘istatus’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:638:26: + + 638 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:641:47: + + 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘rhs’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:641:59: + + 641 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:44: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c1’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:48: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘c2’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:52: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:540:40: + + 540 | integer :: iat, istatus, n_iter, info, c1, c2, cr + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:541:26: + + 541 | real(wp) :: tol, r_norm + | 1 +Warning: Unused variable ‘r_norm’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:544:59: + + 544 | real(wp), allocatable :: g(:, :), rhs(:, :), work(:, :) + | 1 +Warning: Unused variable ‘work’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:392:27: + + 392 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘esolv’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:365:37: + + 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:365:52: + + 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:392:20: + + 392 | real(wp) :: xx(1), esolv, keps + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/solv/cosmo.f90:365:42: + + 365 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:338:30: + + 338 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:338:35: + + 338 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qat’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:338:40: + + 338 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:280:39: + + 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:280:64: + + 280 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:238:27: + + 238 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/cosmo.f90:238:32: + + 238 | subroutine update(self, env, num, xyz) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +[187/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coffee.f90.o -c ../src/coffee.f90 +[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_model_hessian.f90.o -c ../src/model_hessian.f90 ../src/model_hessian.f90:2215:4: 2215 | 777 Do kAtom = 1, nAtoms @@ -5999,16 +5641,318 @@ 464 | integer :: i,j,k,l,ic,jc,ij,kl | ^ note: ‘kl’ was declared here -[188/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_coordinationnumber.f90.o -c ../src/disp/coordinationnumber.f90 -[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coffee.f90.o -c ../src/coffee.f90 -[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 -[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_repulsion.F90.o -c ../src/xtb/repulsion.F90 -../src/xtb/repulsion.F90:186:41: +[189/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_gbsa.f90.o -c ../src/solv/gbsa.f90 +../src/solv/gbsa.f90:1136:18: - 186 | real(wp) :: alpha, zeff, kExp, cutoff2 - | 1 -Warning: Unused variable ‘cutoff2’ declared at (1) [-Wunused-variable] -[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f + 1136 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:17: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘aa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:26: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘aii’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:45: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘ap’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:33: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘ar02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:48: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘bp’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:33: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘br3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:20: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:30: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:36: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:42: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘dfgb3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:20: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘dr’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:22: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘expa’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:25: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘expd’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:24: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:29: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘fgb2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1098:17: + + 1098 | real(wp) :: gg,expa,aii,egb + | 1 +Warning: Unused variable ‘gg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:21: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbi’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1100:28: + + 1100 | real(wp) :: grddbi,grddbj + | 1 +Warning: Unused variable ‘grddbj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:15: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:17: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:19: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1092:16: + + 1092 | integer :: kk + | 1 +Warning: Unused variable ‘kk’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1091:23: + + 1091 | integer :: i,j,k,nnj + | 1 +Warning: Unused variable ‘nnj’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:52: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qfg’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1097:17: + + 1097 | real(wp) :: qq,dd,expd,dfgb,dfgb2,dfgb3,ap,bp,qfg + | 1 +Warning: Unused variable ‘qq’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1101:22: + + 1101 | real(wp) :: dr(3),r + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:24: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r01’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:28: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r02’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1099:20: + + 1099 | real(wp) :: r0vdw,r01,r02,ar02 + | 1 +Warning: Unused variable ‘r0vdw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1096:20: + + 1096 | real(wp) :: aa,r2,fgb,fgb2,br3 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1033:40: + + 1033 | pure subroutine addGradientHBond(nat, at, q, hbw, dhbdw, dsdrt, ghb, gradient) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:1012:26: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘dhbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:24: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘dsfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1012:19: + + 1012 | real(wp) :: hbed, dhbed + | 1 +Warning: Unused variable ‘hbed’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:17: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘iz’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1015:16: + + 1015 | integer :: j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1011:22: + + 1011 | integer :: iz, nhb + | 1 +Warning: Unused variable ‘nhb’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1013:34: + + 1013 | real(wp) :: smaxd, sasad, sasaw + | 1 +Warning: Unused variable ‘sasaw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:18: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘sfw’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:36: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:32: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1014:28: + + 1014 | real(wp) :: sfw, dsfw, w3, w2, w1 + | 1 +Warning: Unused variable ‘w3’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:23: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wah’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:1016:18: + + 1016 | real(wp) :: wbh, wah + | 1 +Warning: Unused variable ‘wbh’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:932:49: + + 932 | pure subroutine update_nnlist_gbsa_sequential(nat, ntpair, ppind, xyz, lrcut, & + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:948:18: + + 948 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:851:18: + + 851 | real(wp) rcutn2, lrcut2, srcut2 + | 1 +Warning: Unused variable ‘rcutn2’ declared at (1) [-Wunused-variable] +../src/solv/gbsa.f90:603:32: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:37: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:603:52: + + 603 | subroutine addGradient(self, env, num, xyz, qat, qsh, gradient) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:35: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:555:45: + + 555 | subroutine getEnergyParts(self, env, qat, qsh, gborn, ghb, gsasa, gshift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:30: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:528:40: + + 528 | subroutine getEnergy(self, env, qat, qsh, energy) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:29: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:39: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘qsh’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:498:64: + + 498 | subroutine addShift(self, env, qat, qsh, atomicShift, shellShift) + | 1 +Warning: Unused dummy argument ‘shellshift’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:34: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:39: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘num’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:448:44: + + 448 | subroutine addBornMatrix(self, env, num, xyz, bornMat) + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/solv/gbsa.f90:220:29: + + 220 | subroutine initBorn(self, env, num, vdwRad, dielectricConst, freeEnergyShift, & + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[190/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3.f.o -c ../src/disp/dftd3.f ../src/disp/dftd3.f:345:4: 345 | 999 continue @@ -6704,7 +6648,56 @@ 598 | real(wp) cn1,cn2,r,rsum,csum,tmp,tmp1 | 1 Warning: Unused variable ‘tmp’ declared at (1) [-Wunused-variable] -[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 +[191/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_detrotra.f90.o -c ../src/detrotra.f90 +[192/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[193/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_cube.f90.o -c ../src/cube.f90 +../src/cube.f90:221:40: + + 221 | 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 + | 1 +Warning: Unused variable ‘thr3’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:55: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘v’ declared at (1) [-Wunused-variable] +../src/cube.f90:63:30: + + 63 | real*8 w0,w1,t0,t1,r,r2,val,rab,ccc,gridp(3),xyza(3),xyzb(3),dr3 + | 1 +Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] +../src/cube.f90:64:53: + + 64 | real*8 step,px,py,pz,xinc,yinc,zinc,nx,ny,nz,vv(1),v,est,nfod + | 1 +Warning: Unused variable ‘vv’ declared at (1) [-Wunused-variable] +[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_anc.f90.o -c ../src/type/anc.f90 ../src/type/anc.f90:365:84: 20 | use xtb_mctc_blas @@ -6743,13 +6736,6 @@ 225 | subroutine generate_anc_packed(self,xyz,hess,pr) | ^ Warning: ‘generate_anc_packed’ defined but not used [-Wunused-function] -[194/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[195/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_iniq.f90.o -c ../src/iniq.f90 [196/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd3.f90.o -c ../src/disp/dftd3.f90 ../src/disp/dftd3.f90:745:60: @@ -6886,7 +6872,191 @@ 884 | elemental function pair_scale(iat, jat) result(scale) | Warning: ‘pair_scale’ defined but not used [-Wunused-function] -[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printout.f90.o -c ../src/printout.f90 +[197/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getname.f90.o -c ../src/getname.f90 +[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_iniq.f90.o -c ../src/iniq.f90 +[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_lidep.f90.o -c ../src/lidep.f90 +../src/lidep.f90:520:49: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:520:27: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:15: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:44: + + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:45: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:534:45: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:536:35: + + 536 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:17: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:35: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:534:42: + + 534 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:520:53: + + 520 | subroutine orthgsolve2(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:48: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘acc’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:473:26: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘full’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:491:36: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘haux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:15: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:44: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘ifail’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:44: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘ihomo’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:487:45: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘iu’ declared at (1) [-Wunused-variable] +../src/lidep.f90:489:35: + + 489 | integer, allocatable :: iwork(:),ifail(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:17: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:35: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘liwork’ declared at (1) [-Wunused-variable] +../src/lidep.f90:487:42: + + 487 | integer :: i,j,info,lwork,liwork,nfound,iu + | 1 +Warning: Unused variable ‘nfound’ declared at (1) [-Wunused-variable] +../src/lidep.f90:491:46: + + 491 | real(wp),allocatable :: Haux(:,:),Paux(:,:) + | 1 +Warning: Unused variable ‘paux’ declared at (1) [-Wunused-variable] +../src/lidep.f90:473:52: + + 473 | subroutine orthgsolve(full,ndim,cutdim,ihomo,acc,H,S,X,P,e,fail) + | 1 +Warning: Unused dummy argument ‘s’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:433:20: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:433:22: + + 433 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/lidep.f90:423:31: + + 423 | subroutine buildtrafoX(ndim,ssq,U,sisq,newdim,X) + | 1 +Warning: Unused dummy argument ‘ssq’ at (1) [-Wunused-dummy-argument] +../src/lidep.f90:364:24: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘imax’ declared at (1) [-Wunused-variable] +../src/lidep.f90:364:19: + + 364 | integer :: i,j,imax + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/lidep.f90:173:16: + + 173 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:34: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p’ declared at (1) [-Wunused-variable] +../src/lidep.f90:177:42: + + 177 | real(wp),allocatable :: P(:,:),P2(:,:) + | 1 +Warning: Unused variable ‘p2’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:19: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘ierr’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:25: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/lidep.f90:124:27: + + 124 | integer :: ierr,i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_printout.f90.o -c ../src/printout.f90 ../src/printout.f90:74:19: 74 | real(wp) :: dum5 @@ -6912,7 +7082,141 @@ 38 | logical :: exist | 1 Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[198/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_qpot.f90.o -c ../src/qpot.f90 +[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 +../src/solv/model.f90:181:19: + + 181 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_esp.f.o -c ../src/esp.f +../src/esp.f:404:17: + + 404 | integer i,j,k,nbin,bin(10) + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/esp.f:316:17: + + 316 | dimension d(3),dd(84),ddd(35) + | 1 +Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] +../src/esp.f:258:46: + + 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:256:21: + + 256 | integer i,j,k,l,iprimcount,jprimcount + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:257:45: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:257:48: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:257:40: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:257:42: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:257:51: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:257:54: + + 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:45: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/esp.f:196:37: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] +../src/esp.f:196:41: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] +../src/esp.f:180:41: + + 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, + | 1 +Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] +../src/esp.f:194:21: + + 194 | integer i,j,k,l,iprimcount,jprimcount,ppp + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/esp.f:195:45: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] +../src/esp.f:195:48: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] +../src/esp.f:195:40: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] +../src/esp.f:195:42: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/esp.f:195:51: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/esp.f:195:54: + + 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn + | 1 +Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] +../src/esp.f:196:33: + + 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg + | 1 +Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] +../src/esp.f:197:25: + + 197 | real*8 tt1,ttt,thr,cce,pthr2 + | 1 +Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] +[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 +../src/coulomb/gaussian.f90:145:21: + + 145 | logical :: exitRun + | 1 +Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] +[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -7013,13 +7317,8 @@ 88 | subroutine rdfix(nat,n,xyz,iat,fname,fixed) | 1 Warning: Unused dummy argument ‘iat’ at (1) [-Wunused-dummy-argument] -[199/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_solv_model.f90.o -c ../src/solv/model.f90 -../src/solv/model.f90:181:19: - - 181 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] -[200/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readin.f90.o -c ../src/readin.f90 +[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline2.f90.o -c ../src/spline2.f90 +[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_readin.f90.o -c ../src/readin.f90 ../src/readin.f90:325:31: 325 | subroutine readlog(fname,nat,at,xyz,nstruc) @@ -7045,13 +7344,8 @@ 280 | integer :: i,j,k,l,err | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -[201/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[202/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 +[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 +[210/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_shake_module.f90.o -c ../src/shake_module.f90 ../src/shake_module.f90:141:2: 141 | 99 ncons = nconsu @@ -7087,7 +7381,7 @@ 53 | integer :: iat,jat,i,j,jmin | ^ note: ‘jmin’ was declared here -[203/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_orca.f90.o -c ../src/io/reader/orca.f90 +[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -7098,125 +7392,384 @@ 38 | subroutine readHessianOrca(hessian, reader, mol, status, iomsg) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -[204/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_esp.f.o -c ../src/esp.f -../src/esp.f:404:17: +[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline3.f90.o -c ../src/spline3.f90 +../src/spline3.f90:151:27: - 404 | integer i,j,k,nbin,bin(10) - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/esp.f:316:17: + 151 | integer ( kind = 4 ) info + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 +[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 +../src/eeq_model.f90:1078:18: - 316 | dimension d(3),dd(84),ddd(35) + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1087:17: + + 1087 | real(wp) :: cf ! convergence factor | 1 -Warning: Unused variable ‘d’ declared at (1) [-Wunused-variable] -../src/esp.f:258:46: +Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1068:41: - 258 | real*8 xyza(3),xyzb(3),rab,est,gama,arg,cc - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:256:21: + 1068 | real(wp),allocatable :: dAmatdL(:,:,:) + | 1 +Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:36: - 256 | integer i,j,k,l,iprimcount,jprimcount - | 1 + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1078:27: + + 1078 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1070:41: + + 1070 | real(wp),allocatable :: dXvecdL(:,:,:) + | 1 +Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:35: + + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:20: + + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:20: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1077:27: + + 1077 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:20: + + 1075 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1075:22: + + 1075 | integer :: i,j,k,l + | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:257:45: +../src/eeq_model.f90:1076:16: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:257:48: + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:26: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:257:40: + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1111:29: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:257:42: + 1111 | real(wp) :: gborn, ghb, r3, erft + | 1 +Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1089:36: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:257:51: + 1089 | integer :: rep_cn(3) + | 1 +Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1076:23: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:257:54: + 1076 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:27: - 257 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:45: + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1086:46: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 + 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:1085:20: + + 1085 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:18: + + 735 | real(wp) :: arg,tmp,dtmp + | 1 Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/esp.f:196:37: +../src/eeq_model.f90:743:36: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘est’ declared at (1) [-Wunused-variable] -../src/esp.f:196:41: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:735:27: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘gam’ declared at (1) [-Wunused-variable] -../src/esp.f:180:41: + 735 | real(wp) :: arg,tmp,dtmp + | 1 +Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:20: - 180 | subroutine espints(n,nbf,xyz,intcut,point,pthr,P, - | 1 -Warning: Unused dummy argument ‘intcut’ at (1) [-Wunused-dummy-argument] -../src/esp.f:194:21: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:20: - 194 | integer i,j,k,l,iprimcount,jprimcount,ppp - | 1 + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:734:27: + + 734 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:20: + + 732 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:732:22: + + 732 | integer :: i,j,k,l + | 1 Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/esp.f:195:45: +../src/eeq_model.f90:733:16: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘li’ declared at (1) [-Wunused-variable] -../src/esp.f:195:48: + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:26: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘lj’ declared at (1) [-Wunused-variable] -../src/esp.f:195:40: + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:733:23: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘ll’ declared at (1) [-Wunused-variable] -../src/esp.f:195:42: + 733 | real(wp) :: r,rij(3),r2 + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:27: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/esp.f:195:51: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:743:46: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/esp.f:195:54: + 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + | 1 +Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:742:20: - 195 | integer npri,nprj,ii,iii,jj,jjj,ll,m,li,lj,mm,nn - | 1 -Warning: Unused variable ‘nn’ declared at (1) [-Wunused-variable] -../src/esp.f:196:33: + 742 | integer :: wscAt + | 1 +Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:383:27: - 196 | real*8 xyza(3),xyzb(3),rab,est,gam,arg - | 1 -Warning: Unused variable ‘rab’ declared at (1) [-Wunused-variable] -../src/esp.f:197:25: + 383 | real(wp) :: gamij,gamij2 + | 1 +Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:20: - 197 | real*8 tt1,ttt,thr,cce,pthr2 + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:381:22: + + 381 | integer :: i,j,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:17: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:20: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:275:23: + + 275 | integer :: dx,dy,dz,i,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:277:19: + + 277 | real(wp) :: t(3),dtmp,stmp(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:17: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:20: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:245:23: + + 245 | integer :: dx,dy,dz,itr + | 1 +Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:247:19: + + 247 | real(wp) :: t(3) + | 1 +Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:184:22: + + 184 | real(wp) :: gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:17: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:22: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:27: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:183:32: + + 183 | integer :: iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:96:44: + + 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) + | 1 +Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:34: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:39: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:44: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] +../src/eeq_model.f90:95:49: + + 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp + | 1 +Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] +[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_filetools.F90.o -c ../src/filetools.F90 +../src/filetools.F90:87:20: + + 87 | logical :: opened + | 1 +Warning: Unused variable ‘opened’ declared at (1) [-Wunused-variable] +[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 +[217/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 +[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_embedding.f90.o -c ../src/embedding.f90 +../src/embedding.f90:269:17: + + 269 | integer :: i,j + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/embedding.f90:66:30: + + 66 | subroutine read_pcem(iunit,env,pcem,jData) + | 1 +Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] +[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[220/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 +../src/splitparam.f90:94:25: + + 94 | subroutine cmafrag(nat,at,xyz,r1,r2) | 1 -Warning: Unused variable ‘thr’ declared at (1) [-Wunused-variable] -[205/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader_turbomole.f90.o -c ../src/io/reader/turbomole.f90 -[206/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_io_reader.f90.o -c ../src/io/reader.f90 -[207/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/splitparam.f90:67:18: + + 67 | real(wp) :: r,f,rco + | 1 +Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] +../src/splitparam.f90:66:20: + + 66 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +[221/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_timing.f90.o -c ../src/timing.f90 +[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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, & + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:304:43: + + 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:26: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] +../src/thermo.f90:80:36: + + 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) + | 1 +Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] +../src/thermo.f90:116:43: + + 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot + | 1 +Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] +../src/thermo.f90:120:24: + + 120 | real(wp) :: wofrot,RT + | 1 +Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:37: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:119:32: + + 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + | 1 +Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] +../src/thermo.f90:35:37: + + 35 | integer,allocatable :: ictdum(:,:) + | 1 +Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] +[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 +[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_eg.f90.o -c ../src/gfnff/gfnff_eg.f90 ../src/gfnff/gfnff_eg.f90:2792:13: 2792 | ii =tlist(1,i) @@ -8912,88 +9465,39 @@ 3224 | pure elemental function create_dexpCN(k,r,r0) result(count) | Warning: ‘create_dexpcn’ defined but not used [-Wunused-function] -[208/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_embedding.f90.o -c ../src/embedding.f90 -../src/embedding.f90:269:17: - - 269 | integer :: i,j - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/embedding.f90:66:30: - - 66 | subroutine read_pcem(iunit,env,pcem,jData) - | 1 -Warning: Unused dummy argument ‘env’ at (1) [-Wunused-dummy-argument] -[209/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_filetools.F90.o -c ../src/filetools.F90 -../src/filetools.F90:87:20: - - 87 | logical :: opened - | 1 -Warning: Unused variable ‘opened’ declared at (1) [-Wunused-variable] -[210/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_type_calculator.f90.o -c ../src/type/calculator.f90 -[211/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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.f90:66:11: - - 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 -../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.f90:64:11: - - 64 | ex=xsave - | ^ -Warning: ‘xsave’ may be used uninitialized [-Wmaybe-uninitialized] -../src/shiftlp.f90:25:49: +[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 +../src/axis_trafo.f90:369:5: - 25 | real(wp) r0,r1,r2,exmin,eymin,ezmin,rmin,xsave,ysave,zsave,rmax - | ^ -note: ‘xsave’ was declared here -[212/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_single.f90.o -c ../src/single.f90 -../src/single.f90:43:50: + 369 | 80 evec(j,1)=-evec(j,1) + | 1 +Warning: Label 80 at (1) defined but not used [-Wunused-label] +../src/axis_trafo.f90:305:34: - 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: + 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:206:30: - 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: + 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:115:28: - 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: + 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/axis_trafo.f90:21:27: - 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: + 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_topology.f90.o -c ../src/topology.f90 +../src/topology.f90:137:17: - 48 | type(tb_pcem) :: pcem - | 1 -Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] -[213/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_slater.f90.o -c ../src/slater.f90 -[214/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 + 137 | integer :: iat, neigh + | 1 +Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] +[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_metadynamic.f90.o -c ../src/metadynamic.f90 ../src/metadynamic.f90:195:41: 195 | subroutine set_metadynamic(metavar,nat,at,xyz) @@ -9039,443 +9543,33 @@ 126 | integer :: ii, nn, mm, cc, stat, unit | ^ note: ‘unit’ declared here -[215/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_spline2.f90.o -c ../src/spline2.f90 -[216/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[217/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_eeq_model.f90.o -c ../src/eeq_model.f90 -../src/eeq_model.f90:1078:18: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1087:17: - - 1087 | real(wp) :: cf ! convergence factor - | 1 -Warning: Unused variable ‘cf’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1068:41: - - 1068 | real(wp),allocatable :: dAmatdL(:,:,:) - | 1 -Warning: Unused variable ‘damatdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:36: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1078:27: - - 1078 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1070:41: - - 1070 | real(wp),allocatable :: dXvecdL(:,:,:) - | 1 -Warning: Unused variable ‘dxvecdl’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:35: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘erft’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:20: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:20: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1077:27: - - 1077 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:20: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1075:22: - - 1075 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:16: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:26: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1111:29: - - 1111 | real(wp) :: gborn, ghb, r3, erft - | 1 -Warning: Unused variable ‘r3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1089:36: - - 1089 | integer :: rep_cn(3) - | 1 -Warning: Unused variable ‘rep_cn’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1076:23: - - 1076 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:27: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1086:46: - - 1086 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3) - | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:1085:20: - - 1085 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:18: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘arg’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:36: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘datmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:735:27: - - 735 | real(wp) :: arg,tmp,dtmp - | 1 -Warning: Unused variable ‘dtmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:20: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘gamii’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:20: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:734:27: - - 734 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:20: - - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:732:22: +[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_single.f90.o -c ../src/single.f90 +../src/single.f90:43:50: - 732 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:16: + 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: - 733 | real(wp) :: r,rij(3),r2 + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:26: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘r2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:733:23: - - 733 | real(wp) :: r,rij(3),r2 - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:27: - - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) - | 1 -Warning: Unused variable ‘riw’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:743:46: +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:46: - 743 | real(wp) :: gamii,riw(3),dAtmp(3),stmp(3,3),vec(3) + 43 | & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) | 1 -Warning: Unused variable ‘stmp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:742:20: - - 742 | integer :: wscAt - | 1 -Warning: Unused variable ‘wscat’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:383:27: - - 383 | real(wp) :: gamij,gamij2 - | 1 -Warning: Unused variable ‘gamij2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:20: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:381:22: - - 381 | integer :: i,j,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:17: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:20: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:275:23: - - 275 | integer :: dx,dy,dz,i,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:277:19: - - 277 | real(wp) :: t(3),dtmp,stmp(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:17: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dx’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:20: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dy’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:245:23: - - 245 | integer :: dx,dy,dz,itr - | 1 -Warning: Unused variable ‘dz’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:247:19: - - 247 | real(wp) :: t(3) - | 1 -Warning: Unused variable ‘t’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:184:22: - - 184 | real(wp) :: gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:17: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:22: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:27: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:183:32: - - 183 | integer :: iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:96:44: - - 96 | real(wp) :: gamii, gamij, riw(3), gVec(3) - | 1 -Warning: Unused variable ‘gvec’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:34: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig1’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:39: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig2’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:44: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘ig3’ declared at (1) [-Wunused-variable] -../src/eeq_model.f90:95:49: - - 95 | integer :: iat, jat, wscAt, iG1, iG2, iG3, iRp - | 1 -Warning: Unused variable ‘irp’ declared at (1) [-Wunused-variable] -[218/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_splitparam.f90.o -c ../src/splitparam.f90 -../src/splitparam.f90:94:25: - - 94 | subroutine cmafrag(nat,at,xyz,r1,r2) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/splitparam.f90:67:18: - - 67 | real(wp) :: r,f,rco - | 1 -Warning: Unused variable ‘f’ declared at (1) [-Wunused-variable] -../src/splitparam.f90:66:20: - - 66 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -[219/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[220/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_coulomb_gaussian.f90.o -c ../src/coulomb/gaussian.f90 -../src/coulomb/gaussian.f90:145:21: - - 145 | logical :: exitRun - | 1 -Warning: Unused variable ‘exitrun’ declared at (1) [-Wunused-variable] -[221/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[222/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_eeq.f90.o -c ../src/xtb/eeq.f90 -[223/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_axis_trafo.f90.o -c ../src/axis_trafo.f90 -../src/axis_trafo.f90:369:5: - - 369 | 80 evec(j,1)=-evec(j,1) - | 1 -Warning: Label 80 at (1) defined but not used [-Wunused-label] -../src/axis_trafo.f90:305:34: - - 305 | subroutine axis3(mode,numat,nat,coord,coordout,eig) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:206:30: - - 206 | subroutine axisvec(numat,nat,xyz,aa,bb,cc,evec) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:115:28: - - 115 | subroutine axis2(numat,nat,xyz,aa,bb,cc,avmom,sumw) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/axis_trafo.f90:21:27: - - 21 | subroutine axis(numat,nat,xyz,aa,bb,cc) - | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -[224/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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: +Warning: Unused dummy argument ‘lgrad’ at (1) [-Wunused-dummy-argument] +../src/single.f90:43:24: - 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: + 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: - 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] -[225/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_encharges.f90.o -c ../src/disp/encharges.f90 -[226/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_geosum.f90.o -c ../src/geosum.f90 + 48 | type(tb_pcem) :: pcem + | 1 +Warning: Unused variable ‘pcem’ declared at (1) [-Wunused-variable] +[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_geosum.f90.o -c ../src/geosum.f90 ../src/geosum.f90:34:22: 34 | integer nm,ij,m,iat,jat, nsel @@ -9526,114 +9620,219 @@ 31 | real*8 brad,r,xxx,yyy,zzz,avv | 1 Warning: Unused variable ‘zzz’ declared at (1) [-Wunused-variable] -[227/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 -../src/intmodes.f90:897:26: +[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 +../src/disp/dftd4.F90:2124:51: - 897 | pure subroutine cma(nat,at,xyz,sum3) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:275:18: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:17: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:275:33: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:28: - 275 | integer :: i,j,k,m,nm,ntot,mm - | 1 -Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:264:33: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:79: - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& - | 1 -Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:264:40: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:57: - 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:22: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:70: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:75: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:63: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:34: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:40: + + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr | 1 -Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:276:16: +Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:2124:46: - 276 | real(wp) :: r,sum3(3),one - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:106:21: + 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + | 1 +Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:72: - 106 | subroutine bzmat(n,at,xyzin,bmat) - | 1 -Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -../src/intmodes.f90:117:23: + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1971:53: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:29: + 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1785:53: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:117:26: + 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) + | 1 +Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:1545:60: - 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik + | 1 +Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:871:31: + + 871 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:859:42: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:859:46: + + 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:869:26: + + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:37:28: +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:869:22: - 37 | integer k,j,kl,l,lend,n36 - | 1 -Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] -../src/intmodes.f90:36:16: + 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:826:19: - 36 | real(wp) norm - | 1 -Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] -[228/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_thermo.f90.o -c ../src/thermo.f90 -../src/thermo.f90:254:72: + 826 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:740:19: - 254 | subroutine oldthermo(a,b,c,avmom,linear,atom,sym,molmass,vibs,nvibs,escf, & - | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:304:43: + 740 | real(wp) :: qmod,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:652:40: - 304 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:26: + 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) + | 1 +Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:665:57: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu + 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:595:31: + + 595 | real(wp) :: twf,norm,aiw(23) + | 1 +Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:582:38: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:582:42: + + 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) + | 1 +Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:593:26: + + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l | 1 -Warning: Unused variable ‘e’ declared at (1) [-Wunused-variable] -../src/thermo.f90:80:36: +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:593:22: - 80 | & vibs,nvibs,escf,T,sthr_rcm,et,ht,g,ts,zp,pr) + 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:30: + + 385 | real(wp) :: tmp1, tmp2 + | 1 +Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:385:36: + + 385 | real(wp) :: tmp1, tmp2 | 1 -Warning: Unused dummy argument ‘escf’ at (1) [-Wunused-dummy-argument] -../src/thermo.f90:116:43: +Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:278:21: - 116 | real(wp) :: q_tr,q_rot,q_vib,q_int,q_tot - | 1 -Warning: Unused variable ‘q_tot’ declared at (1) [-Wunused-variable] -../src/thermo.f90:120:24: + 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) + | 1 +Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:296:27: - 120 | real(wp) :: wofrot,RT - | 1 -Warning: Unused variable ‘rt’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:37: + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:296:34: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:119:32: + 296 | integer :: i,ii,ia,j,jj,ja,k,l + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:298:19: - 119 | real(wp) :: ewj,omega,e,xxmom,xmom,mu - | 1 -Warning: Unused variable ‘xxmom’ declared at (1) [-Wunused-variable] -../src/thermo.f90:35:37: + 298 | real(wp) :: qmod,oth,iz + | 1 +Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:277:40: - 35 | integer,allocatable :: ictdum(:,:) - | 1 -Warning: Unused variable ‘ictdum’ declared at (1) [-Wunused-variable] -[229/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 + 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & + | 1 +Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] +../src/disp/dftd4.F90:62:28: + + 62 | integer :: cncount(0:18) + | 1 +Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:26: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:40: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] +../src/disp/dftd4.F90:61:31: + + 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_geometry.f90.o -c ../src/main/geometry.f90 ../src/main/geometry.f90:131:16: 131 | integer :: i,j,k,l,m @@ -9714,7 +9913,74 @@ 419 | subroutine calc_angles(n,at,xyz,bond,maxbend,nbend,bend,ib) | 1 Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] -[230/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 +[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_intmodes.f90.o -c ../src/intmodes.f90 +../src/intmodes.f90:897:26: + + 897 | pure subroutine cma(nat,at,xyz,sum3) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:275:18: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:275:33: + + 275 | integer :: i,j,k,m,nm,ntot,mm + | 1 +Warning: Unused variable ‘mm’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:264:33: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘molvec’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:264:40: + + 264 | subroutine cart2zmat(xyzin,molvec,at,nat,n,n2,nmol,& + | 1 +Warning: Unused dummy argument ‘nat’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:276:16: + + 276 | real(wp) :: r,sum3(3),one + | 1 +Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:106:21: + + 106 | subroutine bzmat(n,at,xyzin,bmat) + | 1 +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/intmodes.f90:117:23: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:29: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:117:26: + + 117 | integer :: i,k,n3,ia,ii,ic,n36,j,kl + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:37:28: + + 37 | integer k,j,kl,l,lend,n36 + | 1 +Warning: Unused variable ‘n36’ declared at (1) [-Wunused-variable] +../src/intmodes.f90:36:16: + + 36 | real(wp) norm + | 1 +Warning: Unused variable ‘norm’ declared at (1) [-Wunused-variable] +[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 +../src/xtb/dispersion.f90:80:34: + + 80 | integer, allocatable :: itbl(:) + | 1 +Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] +[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_sphereparam.f90.o -c ../src/sphereparam.f90 ../src/sphereparam.f90:655:24: 655 | real(wp) :: rij(3),dr,r,term,dum,r0,r2,rx,ry,rz @@ -9800,7 +10066,7 @@ 161 | real(wp) :: x,y,z,f,rr,r | 1 Warning: Unused variable ‘z’ declared at (1) [-Wunused-variable] -[231/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 +[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_pocketscan.f90.o -c ../src/pocketscan.f90 ../src/pocketscan.f90:120:30: 120 | subroutine pocketrotation(n,at,xyz,cma,trfm,ifrag,npath,xyzpath) @@ -9876,8 +10142,39 @@ 22 | subroutine pocketscan(n,at,xyz,nout) | ^ note: ‘__var_1_mmb’ declared here -[232/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_timing.f90.o -c ../src/timing.f90 -[233/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constr.f90.o -c ../src/constr.f90 +[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 +../src/xtb/gfn2.f90:878:27: + + 878 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:818:17: + + 818 | integer :: iZp, iSh, jSh + | 1 +Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:33: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:817:27: + + 817 | integer :: mShell, nPrim, lAng + | 1 +Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] +../src/xtb/gfn2.f90:819:27: + + 819 | logical :: valShell(0:3) + | 1 +Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] +[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -9948,7 +10245,84 @@ 777 | & vecnorm,rkjn,rljn,rnn,rvn | 1 Warning: Unused variable ‘rljn’ declared at (1) [-Wunused-variable] -[234/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 +[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 +../src/extern/mopac.f90:361:36: + + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:361:25: + + 361 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:270:42: + + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:297:19: + + 297 | integer :: i,ich + | 1 +Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:301:19: + + 301 | logical :: inmol + | 1 +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:298:25: + + 298 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:270:63: + + 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/extern/mopac.f90:202:27: + + 202 | real(wp) :: dum(10),edum + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/extern/mopac.f90:65:15: + + 65 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] +[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_turbomole.f90.o -c ../src/extern/turbomole.f90 ../src/extern/turbomole.f90:385:40: 385 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) @@ -10034,259 +10408,83 @@ 74 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -[235/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_mopac.f90.o -c ../src/extern/mopac.f90 -../src/extern/mopac.f90:361:36: +[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 +../src/extern/orca.f90:543:31: - 361 | subroutine writeInfo(self, unit, mol) + 543 | pure function to_hex(val, width) result(string) + | 1 +Warning: Unused dummy argument ‘width’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:507:36: + + 507 | subroutine writeInfo(self, unit, mol) | 1 Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:361:25: +../src/extern/orca.f90:438:40: - 361 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘self’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:270:42: + 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:457:17: - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 457 | integer :: i,j,err + | 1 +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:460:39: + + 460 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:438:46: + + 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:438:52: + + 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + | 1 +Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] +../src/extern/orca.f90:346:42: + + 346 | 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: +../src/extern/orca.f90:373:19: - 297 | integer :: i,ich + 373 | integer :: i,ich | 1 Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:301:19: +../src/extern/orca.f90:377:19: - 301 | logical :: inmol + 377 | logical :: inmol | 1 Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:298:25: +../src/extern/orca.f90:374:25: - 298 | integer :: mode_sp_run = 1 + 374 | integer :: mode_sp_run = 1 | 1 Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:270:63: +../src/extern/orca.f90:346:63: - 270 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & | 1 Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/mopac.f90:202:27: - - 202 | real(wp) :: dum(10),edum - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/extern/mopac.f90:65:15: - - 65 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[236/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_disp_dftd4.F90.o -c ../src/disp/dftd4.F90 -../src/disp/dftd4.F90:2124:51: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:17: +../src/extern/orca.f90:296:17: - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr + 296 | integer :: i,j,err | 1 -Warning: Unused variable ‘c9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:28: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘ccc1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:79: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘cr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:57: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dang’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:22: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dc9’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:70: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dfdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:75: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘dgr’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:63: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘fdmp’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:34: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:40: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:2124:46: - - 2124 | real(wp) :: c9, dc9, ccc1, rrr1, rrr2, rrr3, ang, dang, fdmp, dfdmp, dGr, cr - | 1 -Warning: Unused variable ‘rrr3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:72: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘dedq’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1971:53: - - 1971 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1785:53: - - 1785 | real(wp), allocatable :: energies(:), energies3(:), dEdcn(:), dEdq(:) - | 1 -Warning: Unused variable ‘energies3’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:1545:60: - - 1545 | integer :: iat, jat, kat, ati, atj, atk, jtr, ktr, ij, jk, ik - | 1 -Warning: Unused variable ‘jk’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:871:31: - - 871 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:859:42: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:859:46: - - 859 | subroutine pbc_d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,refc6) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:869:26: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:869:22: - - 869 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:826:19: - - 826 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:740:19: - - 740 | real(wp) :: qmod,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:652:40: - - 652 | subroutine build_wdispmat(dispm,nat,ndim,at,itbl,xyz,par,c6abns,gw,wdispmat) - | 1 -Warning: Unused dummy argument ‘ndim’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:665:57: - - 665 | real(wp) :: c8abns,c10abns,r2,cutoff,oor6,oor8,oor10,r,gwgw,r4r2ij - | 1 -Warning: Unused variable ‘r’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:595:31: - - 595 | real(wp) :: twf,norm,aiw(23) - | 1 -Warning: Unused variable ‘aiw’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:582:38: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_a’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:582:42: - - 582 | subroutine d4(dispm,nat,ndim,at,wf,g_a,g_c,covcn,gw,c6abns) - | 1 -Warning: Unused dummy argument ‘g_c’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:593:26: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:593:22: - - 593 | integer :: i,ia,is,icn,ii,iii,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘is’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:30: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp1’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:385:36: - - 385 | real(wp) :: tmp1, tmp2 - | 1 -Warning: Unused variable ‘tmp2’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:278:21: - - 278 | & gw,c6abns,molc6,molc8,molpol,aout,cout,rout,vout) - | 1 -Warning: Unused dummy argument ‘c6abns’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:296:27: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:296:34: - - 296 | integer :: i,ii,ia,j,jj,ja,k,l - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:298:19: - - 298 | real(wp) :: qmod,oth,iz - | 1 -Warning: Unused variable ‘qmod’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:277:40: +Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:299:39: - 277 | subroutine mdisp(dispm,nat,ndim,at,q,xyz,g_a,g_c, & - | 1 -Warning: Unused dummy argument ‘xyz’ at (1) [-Wunused-dummy-argument] -../src/disp/dftd4.F90:62:28: + 299 | character(len=:),allocatable :: line + | 1 +Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] +../src/extern/orca.f90:67:28: - 62 | integer :: cncount(0:18) + 67 | character(len=5) :: chdum | 1 -Warning: Unused variable ‘cncount’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:26: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘icn’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:40: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ij’ declared at (1) [-Wunused-variable] -../src/disp/dftd4.F90:61:31: - - 61 | integer :: i,ia,is,icn,j,ja,ii,jj,ij - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -[237/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hessian.F90.o -c ../src/hessian.F90 +Warning: Unused variable ‘chdum’ declared at (1) [-Wunused-variable] +[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_hessian.F90.o -c ../src/hessian.F90 ../src/hessian.F90:515:43: 515 | integer :: n3,i,j,k,ic,jc,ia,ja,ii,jj,a,b @@ -10537,7 +10735,58 @@ 84 | integer :: nonfrozh,izero(6) | ^ Warning: ‘nonfrozh’ may be used uninitialized [-Wmaybe-uninitialized] -[238/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 +[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 +../src/gfn_paramset.f90:60:7: + + 60 | use xtb_aoparam, only : kpair + | 1 +Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] +../src/gfn_paramset.f90:47:42: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:34: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:47:50: + + 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:42: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:34: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:37:50: + + 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:42: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:34: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] +../src/gfn_paramset.f90:28:50: + + 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) + | 1 +Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] +[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_dynamic.f90.o -c ../src/dynamic.f90 ../src/dynamic.f90:879:0: 879 | integer function irand(n) @@ -10809,95 +11058,18 @@ 196 | real(wp),allocatable :: intgeoav(:,:),tmpg(:,:) | ^ note: ‘tmpg.dim[1].ubound’ was declared here -[239/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_dispersion.f90.o -c ../src/xtb/dispersion.f90 -../src/xtb/dispersion.f90:80:34: +[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 +../src/wrmo.f90:18:34: - 80 | integer, allocatable :: itbl(:) + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 -Warning: Unused variable ‘itbl’ declared at (1) [-Wunused-variable] -[240/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_orca.f90.o -c ../src/extern/orca.f90 -../src/extern/orca.f90:543:31: - - 543 | pure function to_hex(val, width) result(string) - | 1 -Warning: Unused dummy argument ‘width’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:507:36: - - 507 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:438:40: +Warning: Unused dummy argument ‘at’ at (1) [-Wunused-dummy-argument] +../src/wrmo.f90:18:40: - 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) + 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) | 1 -Warning: Unused dummy argument ‘chk0’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:457:17: - - 457 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:460:39: - - 460 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:438:46: - - 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘list’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:438:52: - - 438 | subroutine hessian(self, env, mol0, chk0, list, step, hess, dipgrad) - | 1 -Warning: Unused dummy argument ‘step’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:346:42: - - 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘chk’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:373:19: - - 373 | integer :: i,ich - | 1 -Warning: Unused variable ‘ich’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:377:19: - - 377 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:374:25: - - 374 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:346:63: - - 346 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/extern/orca.f90:296:17: - - 296 | integer :: i,j,err - | 1 -Warning: Unused variable ‘j’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:299:39: - - 299 | character(len=:),allocatable :: line - | 1 -Warning: Unused variable ‘line’ declared at (1) [-Wunused-variable] -../src/extern/orca.f90:67:28: - - 67 | character(len=5) :: chdum - | 1 -Warning: Unused variable ‘chdum’ declared at (1) [-Wunused-variable] -[241/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[242/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 +Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] +[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_extern_driver.f90.o -c ../src/extern/driver.f90 ../src/extern/driver.f90:185:38: 185 | subroutine writeInfo(self, unit, mol) @@ -10943,64 +11115,36 @@ 100 | logical :: cache, exist | ^ note: ‘cache’ was declared here -[243/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_topology.f90.o -c ../src/topology.f90 -../src/topology.f90:137:17: +[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 +../src/zmatpr.f90:29:17: - 137 | integer :: iat, neigh + 29 | logical :: ex | 1 -Warning: Unused variable ‘iat’ declared at (1) [-Wunused-variable] -[244/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmo.f90.o -c ../src/wrmo.f90 -../src/wrmo.f90:18:34: +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[250/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 +[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 +[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 +../src/wrmodef.f90:37:37: - 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: + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 + | 1 +Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:37:40: - 18 | subroutine write_tm_mos(iunit,n,at,basis,wfn) + 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 | 1 -Warning: Unused dummy argument ‘basis’ at (1) [-Wunused-dummy-argument] -[245/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_gfn2.f90.o -c ../src/xtb/gfn2.f90 -../src/xtb/gfn2.f90:878:27: - - 878 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:818:17: - - 818 | integer :: iZp, iSh, jSh - | 1 -Warning: Unused variable ‘izp’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:33: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘lang’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:817:27: - - 817 | integer :: mShell, nPrim, lAng - | 1 -Warning: Unused variable ‘nprim’ declared at (1) [-Wunused-variable] -../src/xtb/gfn2.f90:819:27: - - 819 | logical :: valShell(0:3) - | 1 -Warning: Unused variable ‘valshell’ declared at (1) [-Wunused-variable] -[246/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrgbw.f90.o -c ../src/wrgbw.f90 -../src/wrgbw.f90:82:55: +Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:30:21: - 82 | integer :: i,ish,ati,ishtyp,icao,iao,ip,iprim,icount - | 1 -Warning: Unused variable ‘icount’ declared at (1) [-Wunused-variable] -[247/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xhelp.f90.o -c ../src/xhelp.f90 -[248/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_zmatpr.f90.o -c ../src/zmatpr.f90 -../src/zmatpr.f90:29:17: + 30 | real(wp) :: norm,w + | 1 +Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] +../src/wrmodef.f90:18:37: - 29 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[249/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/symmetry_symmetry.f90.o -c ../symmetry/symmetry.f90 -[250/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 + 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] +[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_constrain_param.f90.o -c ../src/constrain_param.f90 ../src/constrain_param.f90:1494:19: 1494 | real(wp) :: ddum @@ -11276,110 +11420,13 @@ 113 | character(len=:),allocatable :: val | 1 Warning: Unused variable ‘val’ declared at (1) [-Wunused-variable] -[251/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_wrmodef.f90.o -c ../src/wrmodef.f90 -../src/wrmodef.f90:37:37: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b1’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:37:40: - - 37 | integer i,k,j,ik,kl,l,root,lend,b1,b2,n3 - | 1 -Warning: Unused variable ‘b2’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:30:21: - - 30 | real(wp) :: norm,w - | 1 -Warning: Unused variable ‘w’ declared at (1) [-Wunused-variable] -../src/wrmodef.f90:18:37: - - 18 | subroutine wrmodef(typ,n,at,xyzin,wbo,rmass,freq,u,udum,vthr,linear) - | 1 -Warning: Unused dummy argument ‘wbo’ at (1) [-Wunused-dummy-argument] -[252/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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] -[253/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfn_paramset.f90.o -c ../src/gfn_paramset.f90 -../src/gfn_paramset.f90:60:7: - - 60 | use xtb_aoparam, only : kpair - | 1 -Warning: Unused module variable ‘kpair’ which has been explicitly imported at (1) [-Wunused-variable] -../src/gfn_paramset.f90:47:42: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:34: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:47:50: - - 47 | subroutine set_gfn0_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:42: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:34: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:37:50: - - 37 | subroutine set_gfn2_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:42: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘globpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:34: - - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xpar’ at (1) [-Wunused-dummy-argument] -../src/gfn_paramset.f90:28:50: +[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 +../src/read_gfn_param.f90:30:44: - 28 | subroutine set_gfn1_parameter(xpar,globpar,xtbData) - | 1 -Warning: Unused dummy argument ‘xtbdata’ at (1) [-Wunused-dummy-argument] -[254/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 + 30 | (env, iunit,globpar,xtbData,initialize) + | 1 +Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] +[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scc_core.f90.o -c ../src/scc_core.f90 ../src/scc_core.f90:801:8: 801 | H4 = H @@ -11830,7 +11877,59 @@ 729 | pure subroutine setespot(nshell, qsh, jmat, shellShift) | ^ Warning: ‘setespot’ defined but not used [-Wunused-function] -[255/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_set_module.f90.o -c ../src/set_module.f90 +[256/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 +../src/grad_core.f90:33:41: + + 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) + | 1 +Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] +../src/grad_core.f90:47:35: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:39: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:47:43: + + 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz + | 1 +Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:42: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:46: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:54: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:34: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] +../src/grad_core.f90:48:50: + + 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 + | 1 +Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] +[257/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 +../src/gfnff/gfnff_qm.f90:22:26: + + 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) + | 1 +Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] +[258/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_set_module.f90.o -c ../src/set_module.f90 ../src/set_module.f90:2409:19: 2409 | real(wp) :: ddum @@ -12191,74 +12290,6 @@ 435 | integer :: i | 1 Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -[256/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_grad_core.f90.o -c ../src/grad_core.f90 -../src/grad_core.f90:33:41: - - 33 | integer, private, parameter :: mmm(20)=(/1,2,2,2,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4/) - | 1 -Warning: Unused PRIVATE module variable ‘mmm’ declared at (1) [-Wunused-value] -../src/grad_core.f90:47:35: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘dum’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:47:39: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘rf1’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:47:43: - - 47 | real(wp) :: rab,k1,k2,rr,r,a,dum,rf1,rf2,dx,dy,dz - | 1 -Warning: Unused variable ‘rf2’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:42: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t10’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:46: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t11’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:54: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t13’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:34: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t20’ declared at (1) [-Wunused-variable] -../src/grad_core.f90:48:50: - - 48 | real(wp) :: t14,t15,t17,t22,t20,t23,t10,t11,t35,t13 - | 1 -Warning: Unused variable ‘t35’ declared at (1) [-Wunused-variable] -[257/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_qm.f90.o -c ../src/gfnff/gfnff_qm.f90 -../src/gfnff/gfnff_qm.f90:22:26: - - 22 | subroutine gfnffqmsolve(pr,A,S,ovlp,et,ndim,nopen,nel,eel,focc,e) - | 1 -Warning: Unused dummy argument ‘pr’ at (1) [-Wunused-dummy-argument] -[258/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 variable ‘wfile’ declared at (1) [-Wunused-variable] -../src/rdcoord2.f90:41:18: - - 41 | integer :: j,k,ich,cs,cf,ncheck - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [259/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_stm.f.o -c ../src/stm.f ../src/stm.f:226:46: @@ -12370,12 +12401,22 @@ 40 | real(wp) point(3),rx,ry,rz,r,intcut,t0,t1,w0,w1,pthr,av,scal,alp | 1 Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_read_gfn_param.f90.o -c ../src/read_gfn_param.f90 -../src/read_gfn_param.f90:30:44: +[260/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_rdcoord2.f90.o -c ../src/rdcoord2.f90 +../src/rdcoord2.f90:286:20: - 30 | (env, iunit,globpar,xtbData,initialize) - | 1 -Warning: Unused dummy argument ‘initialize’ at (1) [-Wunused-dummy-argument] + 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 variable ‘wfile’ declared at (1) [-Wunused-variable] +../src/rdcoord2.f90:41:18: + + 41 | integer :: j,k,ich,cs,cf,ncheck + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] [261/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_local.f90.o -c ../src/local.f90 ../src/local.f90:291:19: @@ -12557,149 +12598,7 @@ 55 | real(wp),allocatable :: xyztmp(:,:) | 1 Warning: Unused variable ‘xyztmp’ declared at (1) [-Wunused-variable] -[262/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 -../src/gfnff/gfnff_ini.f90:397:24: - - 397 | rabd(k, i) = param%rad(mol%at(i)) + param%rad(mol%at(k)) - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/gfnff/gfnff_ini.f90:56:33: - - 56 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:56:29: - - 56 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:101:29: - - 101 | character(len=255) atmp - | 1 -Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:56:25: - - 56 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:79:45: - - 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known - | 1 -Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:53:37: - - 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:66:39: - - 66 | real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta - | 1 -Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:79:40: - - 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:56:37: - - 56 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:56:17: - - 56 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:56:21: - - 56 | integer hbA,hbH,Bat,atB,Aat,Hat - | 1 -Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:79:19: - - 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known - | 1 -Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:51:77: - - 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:51:69: - - 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:53:25: - - 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:50:33: - - 50 | integer ati,atj,atk,i,j,k,l,lin,nn,ii,jj,kk,ll,m,rings,ia,ja,ij,ix,nnn,idum,ip,ji,no - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:53:22: - - 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:53:29: - - 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 - | 1 -Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:51:48: - - 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:51:52: - - 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:72:24: - - 72 | real(wp) fkl,qreps,fbsmall,bohr - | 1 -Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:51:44: - - 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc - | 1 -Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:78:60: - - 78 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success - | 1 -Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:71:21: - - 71 | real(wp) xx(20) - | 1 -Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] -../src/gfnff/gfnff_ini.f90:541:41: - - 541 | dum2=topo%qfrag(ifrag) ! save - | ^ -Warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized] -../src/gfnff/gfnff_ini.f90:55:51: - - 55 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag - | ^ -note: ‘ifrag’ was declared here -[263/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 -../src/gfnff/gfnff_setup.f90:49:26: - - 49 | logical :: ex - | 1 -Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] -[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_hamiltonian.f90.o -c ../src/xtb/hamiltonian.f90 +[262/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -13365,7 +13264,7 @@ 614 | real(wp) stmp,ral(3,3),rar(3,3),rbl(3,3),pre | ^ note: ‘stmp’ was declared here -[265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_xtb_hamiltonian_gpu.f90.o -c ../src/xtb/hamiltonian_gpu.f90 +[263/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.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 @@ -13696,7 +13595,7 @@ 1065 | subroutine dtrf_gpu(s,li,lj) | ^ Warning: ‘dtrf_gpu’ defined but not used [-Wunused-function] -[266/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_property.F90.o -c ../src/main/property.F90 +[264/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_main_property.F90.o -c ../src/main/property.F90 ../src/main/property.F90:1190:27: 1190 | real(wp) :: beta,xxmom,e,ewj,mu,RT,sthr,avmom @@ -13892,309 +13791,180 @@ 74 | (iunit,env,mol,wfx,basis,xtbData,res,solvModel,acc) | 1 Warning: Unused dummy argument ‘res’ at (1) [-Wunused-dummy-argument] -[267/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 -../src/gfnff/calculator.f90:296:36: - - 296 | subroutine writeInfo(self, unit, mol) - | 1 -Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:272:52: - - 272 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) - | 1 -Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:181:19: - - 181 | logical :: inmol - | 1 -Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:179:25: - - 179 | integer :: mode_sp_run = 1 - | 1 -Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] -../src/gfnff/calculator.f90:138:63: - - 138 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & - | 1 -Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] -../src/gfnff/calculator.f90:92:26: - - 92 | logical :: exist, okbas - | 1 -Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] -[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_optimizer.f90.o -c ../src/optimizer.f90 -../src/optimizer.f90:509:20: - - 509 | parameter (r4dum=1.e-8) - | 1 -Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] -../src/optimizer.f90:663:28: - - 663 | Aaug(1:npvar) = anc%hess - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:664:28: - - 664 | Aaug(npvar+1:npvar1-1) = gint - | 1 -Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:674:17: +[265/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_ini.f90.o -c ../src/gfnff/gfnff_ini.f90 +../src/gfnff/gfnff_ini.f90:397:24: - 674 | Uaug = Uaug/dsnrm - | 1 + 397 | rabd(k, i) = param%rad(mol%at(i)) + param%rad(mol%at(k)) + | 1 Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] -../src/optimizer.f90:998:16: - - 998 | integer :: i - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:779:19: - - 779 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:751:19: - - 751 | integer :: i,j,k - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:501:33: - - 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:502:33: +../src/gfnff/gfnff_ini.f90:56:33: - 502 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold + 56 | integer hbA,hbH,Bat,atB,Aat,Hat | 1 -Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:455:31: - - 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & - | 1 -Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:499:16: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:52: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:43: +Warning: Unused variable ‘aat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:56:29: - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:27: + 56 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘atb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:101:29: - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:30: + 101 | character(len=255) atmp + | 1 +Warning: Unused variable ‘atmp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:56:25: - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:501:21: + 56 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘bat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:79:45: - 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:37: + 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known + | 1 +Warning: Unused variable ‘cnij’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:53:37: - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 | 1 -Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:499:46: - - 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) - | 1 -Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:455:39: +Warning: Unused variable ‘current’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:66:39: - 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + 66 | real(wp) shift,dum,dum1,dum2,dum4,qafac,fqq,feta | 1 -Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] -../src/optimizer.f90:500:49: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:500:55: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:500:52: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:500:58: - - 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:501:48: - - 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in - | 1 -Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:26: +Warning: Unused variable ‘dum4’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:79:40: - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:32: + 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:56:37: - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:169:33: + 56 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘hat’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:56:17: - 169 | real(wp),allocatable :: aux(:) - | 1 -Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:166:34: + 56 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘hba’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:56:21: - 166 | real(wp),allocatable :: b (:,:) - | 1 -Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:47: + 56 | integer hbA,hbH,Bat,atB,Aat,Hat + | 1 +Warning: Unused variable ‘hbh’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:79:19: - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:57: + 79 | logical heavy,triple,piat,sp3kl,ex,cnij,frag_charges_known + | 1 +Warning: Unused variable ‘heavy’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:51:77: - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb - | 1 -Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:145:18: + 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘jdum’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:51:69: - 145 | real(wp) :: eel - | 1 -Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:45: + 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘ka’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:53:25: - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:170:34: + 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 + | 1 +Warning: Unused variable ‘ki’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:50:33: - 170 | real(wp),allocatable :: hess(:) - | 1 -Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:38: + 50 | integer ati,atj,atk,i,j,k,l,lin,nn,ii,jj,kk,ll,m,rings,ia,ja,ij,ix,nnn,idum,ip,ji,no + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:53:22: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:32: + 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 + | 1 +Warning: Unused variable ‘maxhb’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:53:29: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:44: + 53 | integer nm,maxhb,ki,n13,current,ncarbo,mtyp1,mtyp2 + | 1 +Warning: Unused variable ‘n13’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:51:48: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:52: + 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘nn1’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:51:52: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc | 1 -Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:161:53: - - 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:171:35: - - 171 | integer, allocatable :: iwork(:) - | 1 -Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:41: +Warning: Unused variable ‘nn2’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:72:24: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:35: + 72 | real(wp) fkl,qreps,fbsmall,bohr + | 1 +Warning: Unused variable ‘qreps’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:51:44: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:47: + 51 | integer ineig,jneig,nrot,bbtyp,ringtyp,nn1,nn2,hybi,hybj,pis,ka,nh,jdum,hcalc,nc + | 1 +Warning: Unused variable ‘ringtyp’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:78:60: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:29: + 78 | logical lring,picon,notpicon,bridge,sp3ij,ccij,success + | 1 +Warning: Unused variable ‘success’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:71:21: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:25: + 71 | real(wp) xx(20) + | 1 +Warning: Unused variable ‘xx’ declared at (1) [-Wunused-variable] +../src/gfnff/gfnff_ini.f90:541:41: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:160:17: + 541 | dum2=topo%qfrag(ifrag) ! save + | ^ +Warning: ‘ifrag’ may be used uninitialized [-Wmaybe-uninitialized] +../src/gfnff/gfnff_ini.f90:55:51: - 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork - | 1 -Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:161:30: + 55 | integer qloop_count,nf,nsi,nmet,nhi,nhj,ifrag + | ^ +note: ‘ifrag’ was declared here +[266/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_gfnff_setup.f90.o -c ../src/gfnff/gfnff_setup.f90 +../src/gfnff/gfnff_setup.f90:49:26: - 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii - | 1 -Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:155:27: + 49 | logical :: ex + | 1 +Warning: Unused variable ‘ex’ declared at (1) [-Wunused-variable] +[267/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_gfnff_calculator.f90.o -c ../src/gfnff/calculator.f90 +../src/gfnff/calculator.f90:296:36: - 155 | type(scc_results) :: res - | 1 -Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:56: + 296 | subroutine writeInfo(self, unit, mol) + | 1 +Warning: Unused dummy argument ‘mol’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:272:52: - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:158:19: + 272 | subroutine print_gfnff_results(iunit,res_gff,verbose,lsolv) + | 1 +Warning: Unused dummy argument ‘verbose’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:181:19: - 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + 181 | logical :: inmol | 1 -Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:62: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:59: - - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:172:36: +Warning: Unused variable ‘inmol’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:179:25: - 172 | integer, allocatable :: totsym(:) - | 1 -Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:68: + 179 | integer :: mode_sp_run = 1 + | 1 +Warning: Unused variable ‘mode_sp_run’ declared at (1) [-Wunused-variable] +../src/gfnff/calculator.f90:138:63: - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] -../src/optimizer.f90:159:65: + 138 | subroutine singlepoint(self, env, mol, chk, printlevel, restart, & + | 1 +Warning: Unused dummy argument ‘restart’ at (1) [-Wunused-dummy-argument] +../src/gfnff/calculator.f90:92:26: - 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc - | 1 -Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] -[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 + 92 | logical :: exist, okbas + | 1 +Warning: Unused variable ‘okbas’ declared at (1) [-Wunused-variable] +[268/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scf_module.F90.o -c ../src/scf_module.F90 ../src/scf_module.F90:65:36: 65 | integer, parameter :: metal(1:86) = [& @@ -14660,6 +14430,277 @@ 900 | pure elemental function early3d(i) result(bool) | Warning: ‘early3d’ defined but not used [-Wunused-function] +[269/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_optimizer.f90.o -c ../src/optimizer.f90 +../src/optimizer.f90:509:20: + + 509 | parameter (r4dum=1.e-8) + | 1 +Warning: Change of value in conversion from ‘REAL(8)’ to ‘REAL(4)’ at (1) [-Wconversion] +../src/optimizer.f90:663:28: + + 663 | Aaug(1:npvar) = anc%hess + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:664:28: + + 664 | Aaug(npvar+1:npvar1-1) = gint + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:674:17: + + 674 | Uaug = Uaug/dsnrm + | 1 +Warning: Possible change of value in conversion from REAL(8) to REAL(4) at (1) [-Wconversion] +../src/optimizer.f90:998:16: + + 998 | integer :: i + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:779:19: + + 779 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:751:19: + + 751 | integer :: i,j,k + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:501:33: + + 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘dnorm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:502:33: + + 502 | real(wp) :: depred,echng,dummy,maxd,alp,gchng,smallreal,gnold + | 1 +Warning: Unused variable ‘dummy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:455:31: + + 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘et’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:499:16: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘i’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:52: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘idum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:43: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:27: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:30: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘k’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:501:21: + + 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘lambda’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:37: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘lwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:499:46: + + 499 | integer :: i, j, ii, jj, k, lwork, info, m, idum, imax(3) + | 1 +Warning: Unused variable ‘m’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:455:39: + + 455 | & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & + | 1 +Warning: Unused dummy argument ‘maxiter’ at (1) [-Wunused-dummy-argument] +../src/optimizer.f90:500:49: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:500:55: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:500:52: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:500:58: + + 500 | real(wp) :: energy,ethr,gthr,dsnrm,maxdispl,t0,w0,t1,w1 + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:501:48: + + 501 | real(wp) :: lambda,gnorm,dnorm,ddot,eold,xdum,estart,acc,e_in + | 1 +Warning: Unused variable ‘xdum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:26: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘amu2au’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:32: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘au2cm’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:169:33: + + 169 | real(wp),allocatable :: aux(:) + | 1 +Warning: Unused variable ‘aux’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:166:34: + + 166 | real(wp),allocatable :: b (:,:) + | 1 +Warning: Unused variable ‘b’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:47: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘damp’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:57: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘edum’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:145:18: + + 145 | real(wp) :: eel + | 1 +Warning: Unused variable ‘eel’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:45: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘energy’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:170:34: + + 170 | real(wp),allocatable :: hess(:) + | 1 +Warning: Unused variable ‘hess’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:38: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ia’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:32: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ic’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:44: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ii’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:52: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘info’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:161:53: + + 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘itry’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:171:35: + + 171 | integer, allocatable :: iwork(:) + | 1 +Warning: Unused variable ‘iwork’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:41: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘ja’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:35: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jc’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:47: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:29: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘jjj’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:25: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘l’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:160:17: + + 160 | integer :: n3,i,j,k,l,jjj,ic,jc,ia,ja,ii,jj,info,lwork,nat3,liwork + | 1 +Warning: Unused variable ‘n3’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:161:30: + + 161 | integer :: nvar,iter,nread,maxcycle,maxmicro,itry,maxopt,iupdat,iii + | 1 +Warning: Unused variable ‘nread’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:155:27: + + 155 | type(scc_results) :: res + | 1 +Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:56: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘rij’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:158:19: + + 158 | real(wp) :: step,amu2au,au2cm,dumi,dumj,damp,hlow,edum,s6,thr,aaa,bbb + | 1 +Warning: Unused variable ‘step’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:62: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:59: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘t1’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:172:36: + + 172 | integer, allocatable :: totsym(:) + | 1 +Warning: Unused variable ‘totsym’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:68: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w0’ declared at (1) [-Wunused-variable] +../src/optimizer.f90:159:65: + + 159 | real(wp) :: maxdispl,gthr,ethr,hmax,energy,acc,rij(3),t1,t0,w1,w0,ccc + | 1 +Warning: Unused variable ‘w1’ declared at (1) [-Wunused-variable] [270/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_peeq_module.f90.o -c ../src/peeq_module.f90 ../src/peeq_module.f90:1495:27: @@ -16033,7 +16074,13 @@ | ^ note: ‘pr’ declared here [281/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_geoopt_driver.f90.o -c ../src/geoopt_driver.f90 -[282/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 +[282/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 +../src/scan_driver.f90:55:20: + + 55 | logical :: exist + | 1 +Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] +[283/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_mdoptim.f90.o -c ../src/mdoptim.f90 ../src/mdoptim.f90:55:16: 55 | real(wp) :: e,angtoau @@ -16069,12 +16116,6 @@ 52 | type(scc_results) :: res | 1 Warning: Unused variable ‘res’ declared at (1) [-Wunused-variable] -[283/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_scan_driver.f90.o -c ../src/scan_driver.f90 -../src/scan_driver.f90:55:20: - - 55 | logical :: exist - | 1 -Warning: Unused variable ‘exist’ declared at (1) [-Wunused-variable] [284/299] gfortran -Ilibxtb.so.6.5.1.p -I. -I.. -I../include -I/usr/include/aarch64-linux-gnu/openblas-pthread/ -I/usr/include/mctc-lib -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -O2 -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -g -O2 -ffile-prefix-map=/build/xtb-6.5.1=. -fstack-protector-strong -fPIC -pthread -fopenmp -Jlibxtb.so.6.5.1.p -o libxtb.so.6.5.1.p/src_getkopt.f90.o -c ../src/getkopt.f90 ../src/getkopt.f90:112:43: @@ -16758,7 +16799,7 @@ ninja: no work to do. ninja: Entering directory `/build/xtb-6.5.1/obj-aarch64-linux-gnu' ninja: no work to do. -1/1 C API OK 0.75s +1/1 C API OK 2.25s Ok: 1 Expected Fail: 0 @@ -16811,10 +16852,10 @@ dh_md5sums -O--buildsystem=meson dh_builddeb -O--buildsystem=meson dpkg-deb: building package 'libxtb-dev' in '../libxtb-dev_6.5.1-3_arm64.deb'. -dpkg-deb: building package 'libxtb6' in '../libxtb6_6.5.1-3_arm64.deb'. dpkg-deb: building package 'libxtb6-dbgsym' in '../libxtb6-dbgsym_6.5.1-3_arm64.deb'. -dpkg-deb: building package 'xtb' in '../xtb_6.5.1-3_arm64.deb'. dpkg-deb: building package 'xtb-dbgsym' in '../xtb-dbgsym_6.5.1-3_arm64.deb'. +dpkg-deb: building package 'xtb' in '../xtb_6.5.1-3_arm64.deb'. +dpkg-deb: building package 'libxtb6' in '../libxtb6_6.5.1-3_arm64.deb'. dpkg-genbuildinfo --build=binary -O../xtb_6.5.1-3_arm64.buildinfo dpkg-genchanges --build=binary -O../xtb_6.5.1-3_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -16822,12 +16863,14 @@ 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/32373/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/32373/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/7116 and its subdirectories -I: Current time: Fri Apr 21 05:01:15 -12 2023 -I: pbuilder-time-stamp: 1682096475 +I: removing directory /srv/workspace/pbuilder/32373 and its subdirectories +I: Current time: Fri May 24 13:27:57 +14 2024 +I: pbuilder-time-stamp: 1716506877